张  磊    博士    教授    博士生导师  硕士生导师

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Email: keleiz@dlut.edu.cn; leiz05@icloud.com

专业：化学工程

地址：辽宁省大连市大连理工大学西部校区化工实验楼D203室

ORC ID: https://orcid.org/0000-0002-7519-2858

科研情况

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张磊，大连理工大学化工系统工程研究所教授，博士生导师、硕士生导师，国家自然科学基金优秀青年基金获得者（2024）。从2017年开始在国内较早开展人工智能+分子设计研究，致力于研究精细化学品智能设计与制造方法。针对构建精准可阐释的构效关系、复杂分子高效理性设计及可靠实用的合成路径设计问题，提出创新思路如下：（1）融合量子化学与深度学习，开发分子电荷密度快速生成新方法，揭示构效关系静电作用机制，实现相平衡、气味等物性高效预测，为橡胶助剂、药物等精细化学品智能设计提供理论基础。（2）提出骨架-基团耦合的分子构筑新策略，建立数学优化新模型，避免了基团-基团构筑高复杂度问题，与高通量虚拟筛选相比，效率提升10倍，实现高效、结构合理的逆向分子设计。（3）率先构建基于反应机理的全映射反应模板数据库，提高合成路径设计可靠性，并建立溶剂环境下反应速率定量预测模型，将反应路径与溶剂协同优化设计，实现合成路径高效开发。研究工作获侯德榜化工科学技术奖“青年奖”（2025）、未来化工学者（2025）、首届过程系统工程青年科技奖（2019）、Computers & Chemical Engineering期刊2017年Best Paper Award（国内首位）、RINENG Young Investigator Award（2023）、大连市青年科技之星（2021）、大连理工大学第五批星海骨干。获国家自然科学基金面上项目2项、青年项目1项，主持10余项企业项目。中国系统工程学会过程系统工程专业委员会委员、中国化工学会信息技术应用专业委员会副秘书长、青年委员、中国化工学会模拟仿真专业委员会青年委员。发表论文170余篇，被引4200余次，H-index为38（Google学术）。多次受邀重要学术会议报告，连续多年任欧洲计算机辅助过程工程会议（ESCAPE）学术委员会委员、中国过程系统工程年会分会场主席。是ACS Sustainable Chemistry & Engineering、AIChE Journal、Chemical Engineering Science、Industrial & Engineering Chemistry Research等知名期刊审稿人。教学方面，主讲《化工过程分析与合成》（含国际班）（32学时）（获批教育部首批国家级一流本科课程（4/5））、《化工原理B》（40+32学时）、《化工过程与设备课程设计1》（48学时），是全国石油和化工教育优秀教学团队成员（11/14）、获中国石油和化工教育教学优秀成果二等奖（11/11）。

研究方向

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·   智能化工

·   过程系统工程

·   化工产品设计

·   AI for Science

教育科研经历

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·   2023.12~至今 大连理工大学化工学院 教授

·   2017.3~2023.12 大连理工大学化工学院 副教授

·   2016.1~2017.3 香港科技大学化工系 博士后（导师：吴嘉名 教授）

·   2014.9~2015.12 丹麦技术大学化工系 博士后（导师：Prof. Rafiqul Gani）

·   2013.8~2014.2 卡内基梅隆大学化工系 访问学者（导师：Prof. Ignacio E. Grossmann）

·   2009.9~2014.7 清华大学化工系 博士研究生（导师：陈丙珍 院士）

·   2005.9~2009.7 清华大学化工系 本科

研究团队

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副教授：

（1）刘奇磊

博士生：

（1）车昕昊；（2）唐坤；（3）陈骏芃；（4）刘沛鑫；（5）杜磊；（6）郭理想

硕士生：

（1）宋英杰；（2）常昊；（3）罗广；（4）杨千牧；（5）张小雨；（6）林中寅；（7）李明；（8）李兆林；（9）赵英泽

已毕业：

（1）梁馨元（硕士，2019，长春一汽）；（2）毛海涛（硕士，2020，大连理工大学优秀硕士学位论文，ABB）；（3）庞俊卿（硕士，2020，烟台万华）；（4）仪桐辛（硕士，2021，东方电气）；（5）赵红庆（硕士，2021，比亚迪）；（6）刘奇磊（博士，2021，大连理工大学）；（7） 王璐（硕士，2022，长春一汽）；（8）郭雯静（硕士，2022，上海交大读博）；（9）覃渫兰（硕士，2022，成都一汽）；（10）柴士阳（博士，2022，四川大学）；（11）王文龙（硕士，2023，大连理工大学优秀硕士学位论文，新加坡国立大学读博）；（12）齐书平（硕士，2023，比亚迪）；（13）吴心远（硕士，2023，大连理工大学优秀硕士学位论文，浙江大学读博）；（14）赵雨靓（博士，2024，大连理工生物工程学院）；（15）徐晨阳（硕士，2024，荣耀）；（16）向晟（硕士，2024，成都万华化学）；（17）王建新（硕士，2025，中化蓝天）；（18）吴国訢（硕士，2025，大连理工大学优秀硕士学位论文，浙江省绿色石化技术创新中心）；（19）郭丽娟（硕士，2025，石科院）；（20）齐妍（硕士，2025，五环工程公司） ；

纵向科研项目

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·   考虑基因突变的抗病毒小分子药物设计方法(22678073), 2027.1~2030.12, 国家自然科学基金面上项目, 主持, 在研

·   精细化学品智能设计与制造方法(22422801), 2025.1~2027.12, 国家自然科学基金优秀青年科学基金, 主持, 在研

·   基于深度学习的药物合成路径设计方法研究(22278053), 2023.1~2026.12, 国家自然科学基金面上项目, 主持, 在研

·   基于反应动力学机理模型的制药过程反应溶剂设计方法研究(22078041), 2021.1~2024.12, 国家自然科学基金面上项目, 主持, 已结题

·   基于晶体生长机理模型的制药过程结晶溶剂设计方法研究(21808025), 2019.1~2021.12, 国家自然科学基金青年项目, 主持, 已结题

·   基于多尺度模型的精细化学品及过程智能设计方法(2021RQ105), 大连市青年科技之星项目, 2021.1~2022.12, 主持, 已结题

·   基于分子动力学的高性能聚合物分子设计方法研究(DUT20JC41), 2020.1~2021.12, 中央高校基本科研业务费, 主持, 已结题

·   功能性化工产品设计方法研究(DUT17RC(3)008), 2017.3~2018.12, 中央高校基本科研业务费, 主持, 已结题

获得奖励

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·  2025    第十九届“挑战杯”竞赛“人工智能+”专项赛特等奖指导教师

·  2025    侯德榜化工科学技术奖“青年奖”

·  2025    中国化工学会2025年度优秀审稿人

·  2025    第十七届“挑战杯”辽宁省大学生课外学术科技作品竞赛特等奖指导教师

·  2025    未来化工学者

·  2024    大连理工大学考核优秀

·  2024    全国首届化工AI大赛优秀导师奖

·  2023    RINENG Young Investigator Award of Results in Engineering Journal

·  2022    大连理工大学考核优秀

·  2022    大连理工大学教学质量优良奖

·  2022    大连理工大学优秀教学成果二等奖

·  2021    大连市青年科技之星

·  2021    第十八届中国化工学会信息技术应用专业委员会年会优秀论文

·  2020    大连理工大学教学质量优良奖

·  2020    辽宁省普通高等教育（本科）教学成果一等奖（11/11）

·  2020    首批国家级一流本科课程“化工过程分析与合成”团队主要成员（4/5）

·  2020    中国石油和化工教育教学优秀成果二等奖（11/11）

·  2019    “全国石油和化工教育优秀教学团队”成员（11/14）

·   2019    过程系统工程青年科技奖

·   2019    2019年中国过程系统工程年会（PSE2019）优秀论文二等奖

·   2019    第十七届中国化工学会信息技术应用专业委员会年会优秀论文

·   2019    Best Student Presentation in SCPPE 2019 International Conference (Supervisor)

·   2017    Best Paper Award of Journal Computers & Chemical Engineering

·   2017    第十六届中国化工学会信息技术应用专业委员会年会优秀论文

·   2015    Outstanding reviewer of Journal Computers & Chemical Engineering

社会兼职

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·   过程工程学报青年编委

·   Editorial board of Journal Discover Chemical Engineering

·   Guest editor of Journal Current Opinion in Chemical Engineering, Frontiers in Chemical Engineering

·   第十七届中国化工学会信息技术应用专业委员会年会组委会成员

·   Expert consultant of PSE for SPEED Company

·  中国系统工程学会过程系统工程专业委员会委员

·   中国化工学会信息技术应用专业委员会副秘书长、青年委员

·   中国化工学会化工ESG专业委员会委员

·   中国化工学会模拟及仿真专业委员会青年委员

·  辽宁省化工学会医药化工专业委员会委员

·   中国系统工程学会会员

·   辽宁省民族科普协会常务理事

·   Session chair for ICFMCE 2018~2019, 中国过程系统工程年会(2018~2020) 

·  International program committee for PSE 2021 conference

·   Member of the scientific committee for ESCAPE-28~ESCAPE-31, ICFMCE 2018~2019 conferences

·   Reviewer of ACS Sustainable Chemistry & Engineering, ACS Catalysis, AIChE Journal, Chemical Engineering Science, Industrial & Engineering Chemistry Research, Computers & Chemical Engineering, Reviews in Chemical Engineering, Current Opinion in Chemical Engineering, etc.

发表论文

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2027:

[177] Liu, P., Yang, C., Zhu, Y., Zheng, W., Pu, X., Liu, Q., Du, J., Zhang, L.* A five-level cascade workflow for chemical reaction balancing and completion: Bridging deterministic graph algorithms and large language models, Chinese Journal of Chemical Engineering, 2027. (SCI)

[176] Chang, H., Zhang, X., Liu, Q., Zhao, L.*, Zhang, L.* Topology-guided Bayesian optimization of Martini 3 bonded parameters for ionic surfactant self-assembly, Chemical Engineering Science, 2027, 338, Part B, 124815. (SCI)

2026:

[175] Song, Y.#, Tang, K.#, Wang, J., Luo, G., Bao, H., Sun, J., Liu, Q., Du, J., Hu, J.*, Zhang, L.* A Multimodal Integration Framework for Taste and Odor Prediction and Flavor Molecule Discovery, Journal of Chemical Information and Modeling, 2026. (SCI)

[174] Luo, G., Zhao, Y., Zhang, L., Du, J., Chen, J., Gao, M., Xing, B., Liu, Q.* DeepDESmelt: A composition-aware mixture-of-experts model for melting point prediction of deep eutectic solvents, AIChE Journal, 2026, e70508. (SCI)

[173] Ren, K.#, Tang, K.#, Zhao, Y., Zhang, L., Du, J., Meng, Q., Liu, Q.* Reactive Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis, Nature Communications, 2026. (SCI)

[172] Zhou, K., Wang, J., Yu, H., Che, X., Zhang, L.* Molecular design of silicone polyether antifoaming agents for lubricating oil based on steered molecular dynamics simulations, Chinese Journal of Chemical Engineering, 2026. (SCI)

[171] Sun, X., Qi, Y., Che, X., Zhou, L.*, Li, Y., Zhang, L.*, Hu, J.* A general and green approach of pH-sensitive ZIF-67 for encapsulating active substances, Smart Molecules, 2026, e70040. (SCI)

[170] Zhuang, Y., Zhang, Z., Tao, J., Li, Y., Li, F., Wang, Y., Zhang, L., Du, J.* Attention-enhanced multi-time scale LSTM for soft sensor modeling of corn starch liquefaction, Chinese Journal of Chemical Engineering, 2026, 89, 132-144. (SCI)

[169] Han, Z., Chai, S., Ren, Z., Zheng, X., Li, H., Zhang, L.*, Ji, X.* Crystallization Solvent Design Methodology for Empagliflozin Based on Quantitative Prediction Model of Crystal Morphology using Molecular Dynamics and Generative Adversarial Network, Crystal Growth & Design, 2026 26(2), 803-817. (SCI)

[168] Chen, J., Liu, Q.*, Zhang, L.* Future-Oriented Precision Creation: Recent Advances in the Intelligent Design and Synthesis of Fine Chemicals, ENGINEERING Chemical Engineering, 2026, 20(35). (SCI)

[167] Zheng, X., Li, H., Han, Z., Ren, Z., Chai, S.*, Zhang, L., Ji, X. High-throughput screening of thermodynamically stable molecular crystal forms using crystal structure prediction method based on deep graph neural network, Chemical Engineering Science, 2026, 323, 123294. (SCI)

[166] Wu, G., Zhao, Y., Luo, G., Du, J., Meng, Q., Liu, Q.*, Zhang, L.* Machine Learning-Augmented COSMO-SAC Model for Accurate Screening of Green Deep Eutectic Solvents in Sustainable CO₂ Capture, ACS Sustainable Chemistry & Engineering, 2026, 14, 376-388. (SCI)

2025:

[165] 宋英杰, 张磊*, 都健. 基于预训练和微调策略的多味道分子预测模型. 化工进展, 2025, 44(S1), 29-37. (EI)

[164] Li, H., Han, Z., Zheng, X., Ren, Z., Chai, S.*, Li, X., Zhang, L., Ji, X. Multiobjective Optimization and 4E Analysis of Extractive Pressure Swing Distillation Process Based on Computer-Aided Extractant Design, Industrial & Engineering Chemistry Research, 2025, 64(44), 21167–21182. (SCI)

[163] Tang, K., Zhao, Y., Zhang, L., Du, J., Meng, Q., Liu, Q.* Accelerating Transition State Search and Ligand Screening for Organometallic Catalysis with Reactive Machine Learning Potential, Journal of Chemical Theory and Computation, 2025, 21(18), 8933-8949. (SCI)

[162] Guo, L., Zhao, Y., Liu, Q.*, Zhang, L., Du, J., Meng, Q. Temperature-Dependent Small-Molecule Solubility Prediction Using MoE-Enhanced Directed Message Passing Neural Networks, Journal of Chemical Information and Modeling, 2025, 65, 14, 7463-7477. (SCI)

[161] Che, X., Zhao, Y., Liu, Q., Yu, F., Gao H.*, Zhang, L.* CSstep: Step-by-step exploration of the chemical space of drug molecules via multi-agent and multi-stage reinforcement learning, Chemical Engineering Science, 2025, 317, 122048. (SCI)

[160] 齐妍, 常昊, 张磊*. 基于分子动力学模拟的结构性产品配方设计方法, 化工进展, 2025, 44(8), 4341-4351. (EI)

[159] Che, X., Zhang, L.* Blind docking methods have been inappropriately used in most network pharmacology analysis, Frontiers in Pharmacology, 2025, 16, 1566772. (SCI) 

[158] Zhao, Y., Liu, Q., Du, J., Meng, Q., Sun, L., Zhang, L.* High-throughput and intelligent design of potential GRK2 inhibitor candidates using deep learning and mathematical programming methods, Chinese Journal of Chemical Engineering, 2025, 84, 11-22. (SCI)

[157] Wu, G., Zhao, Y., Zhang, L., Du, J., Meng, Q., Liu, Q.* Machine learning potential model for accelerating quantum chemistry-driven property prediction and molecular design, AIChE Journal, 2025, 71(5), e18741. (SCI)

[156] 王建新, 周康, 于海, 魏朝良, 范丰奇, 车昕昊, 张磊*. 结合分子重构的矿物型基础油分子动力学模拟. 石油学报（石油加工）, 2025, 41(6): 1539-1547. (EI)

[155] 周康, 魏朝良, 汤仲平, 王栋, 车昕昊, 王建新, 张磊*. 结合机器学习和强化学习的润滑油分子集生成方法, 石油学报（石油加工）, 2025, 41(3), 804-816. (EI)

[154] Zhao, Y., Xiang, S., Du, J., Meng, Q., Chen, J., Gao, M., Xing, B., Liu, Q.*, Zhang, L.* Computer-aided amine solvent design for carbon capture based on desorption thermodynamic and reaction kinetic models, Separation and Purification Technology, 2025, 360(2), 130984. (SCI) 

[153] Qi, Y., Zhao, L.*, Tang, H., Zhang, L.*, Gani, R. Computer aided formulation design based on molecular dynamics simulation: Detergents with fragrance, Computers & Chemical Engineering, 2025, 192, 108919. (SCI) 

[152] Wang, W., Xu, C., Du, J., Zhang, L.* Developing Deep Learning-based Large-scale Organic Reaction Classification Model via Sigma-profiles, Green Chemical Engineering, 2025, 6, 181-192. (SCI)

2024:

[151] Zhou, K., Che, X., Wei, C., Tang, Z., Yu, H., Wang, D., Wang, J., Zhang, L.* Molecular Modeling, Simulation, and Design for Base Oils and Additives in Lubricating Oils: A Review, Processes, 2024, 12(11), 2407. (SCI)

[150] Zhao, Y., Zhang, L., Du, J., Meng, Q, Zhang, L., Wang, H., Sun, L., Liu, Q.* Mixture-of-experts based dissociation kinetic model for de novo design of HSP90 inhibitors with prolonged residence time, Journal of Chemical Information and Modeling, 2024, 64(22), 8427-8439. (SCI)

[149] Ren, Z., Ji, S., Zheng, X., Zhou, L., Chai, S.*, Zhang, L., Ji, X. Computer-Aided Silicone Rubber Polymer Design Based on Connectivity Index and Molecular Dynamics Method, Industrial & Engineering Chemistry Research, 2024, 63(45), 19676-19692. (SCI)

[148] Chai, S., Ren, Z., Ji, S., Zheng, X., Zhou, L., Zhang, L.*, Ji, X. Exploring the Influence of Solvation on Multi-dimensional Particle Size Distribution Based on Spiral Growth Model and Lattice Boltzmann Method, Industrial & Engineering Chemistry Research, 2024, 63(47), 20633-20650. (SCI)

[147] Xu, C., Guo, L., Zhou, K., Yu, H., Wei, C., Fan, F., Zhang, L.* RSscore: Reaction Superiority Learned from Reaction Mapping Hypergraph, Chinese Journal of Chemical Engineering, 2024, 74, 203-215. (SCI)

[146] Che, X., Liu, Q., Yu, F., Zhang, L.*, Gani, R. A virtual screening framework based on the binding site selectivity for small molecule drug discovery, Computers & Chemical Engineering, 2024, 184, 108626. (SCI)

[145] Zhao, Y., Liu, Q., Du, J., Meng, Q., Sun, L., Zhang, L.* Accelerating factor Xa inhibitor discovery with a de novo drug design pipeline, Chinese Journal of Chemical Engineering, 2024, 72, 85-94. (SCI)

[144] 周康, 王建新, 于海, 范丰奇, 车昕昊, 张磊*. 基于分子动力学模拟的矿物基础油泡沫破裂性能研究, 化工学报, 2024, 75(4), 1668-1678. (EI)

[143] Liu, Q., Xiang, S., Du, J., Meng, Q., Chen, J., Gao, M., Xing, B., Zhang, L.* Improved Prediction of Reaction Kinetics for Amine Absorbent-based Carbon Capture using Reactive Site-based Transition State Conformer Search Method, Fuel, 2024, 361, 130730. (SCI)

2023:

[142] Zhao, Y., Liu, Q.*, Du, J., Meng, Q., Zhang, L.* Machine Learning Methods for Developments of Binding Kinetic Models in Predicting Protein-Ligand Dissociation Rate Constants, Smart Molecules, 2023, 1(3), e20230012. (SCI)

[141] Che, X., Liu, Q., Zhang, L.* An accurate and universal protein-small molecule batch docking solution using Autodock Vina, Results in Engineering, 2023, 19, 101335. (SCI)

[140] Tang, K., Zhuang, Y., Wang, W., Liu, Q.*, Zhang, L., Du, J., Meng, Q. GC-NORM-based Thermodynamic Framework for Evaluations of Organic Reactions involving Carbon Dioxide Utilization, Chemical Engineering Science, 2023, 118913. (SCI) 

[139] Meng, J., Li, C., Tao, J., Li, Y., Tong, Y., Wang, Y., Zhang, L., Dong, Y.*, Du, J.* RNN-LSTM-Based Model Predictive Control for a Corn-to-Sugar Process, Processes, 2023, 11(4), 1080. (SCI) 

[138] Liu, Q., Tang, K., Zhang, L., Du, J.*, Meng, Q. Computer-assisted synthetic planning considering reaction kinetics based on transition state automated generation method, AIChE Journal, 2023, 69(7), e18092. (SCI) 

[137] 王璐, 张磊*, 都健. 机器学习高效筛选用于CO₂/N₂选择性吸附分离的沸石材料, 化工进展, 2023, 42(1), 148-158. (EI) 

[136] Hong, H., Zhuang, Y.*, Zhang, L., Xing, Y., Liu, L.*, Du, J. A superstructure-based approach for integrating work-heat within hydrogen allocation network considering rigorous thermophysical properties, Chemical Engineering Research and Design, 2023, 192, 110-127. (SCI)

[135] Wang, W., Liu, Q.*, Dong, Y., Du, J., Meng, Q., Zhang, L.* ConvPred: A Deep Learning-based Framework for Predictions of Potential Organic Reactions, AIChE Journal, 2023, 69(5), e18019. (SCI) 

[134] Guo, W., Chai, S., Zhang, L.*, Du, J. Computer aided design of crosslinked polymer membrane using machine learning and molecular dynamics, Chemie Ingenieur Technik, 2023, 95(3), 447-457. (SCI) 

[133] Tong, Y., Shu, M., Li, M., Liu, Y., Tao, R., Zhou, C., Zhao, Y., Zhao, G., Li, Y.*, Dong, Y., Zhang, L., Liu, L., Du, J.* A neural network-based production process modeling and variable importance analysis approach in corn to sugar factory, Frontiers of Chemical Science and Engineering, 2023, 17, 358-371. (SCI) 

2022:

[132] 吴心远, 刘奇磊*, 曹博渊, 张磊, 都健. Group2vec：基于无监督机器学习的基团向量表示及其物性预测应用, 化工学报, 2022. (EI)

[131] Gao, J., Liu, L., Dong, Y.*, Zhang, L., Zhuang, Y., Du, J. Stochastic programming-based mathematical model and solution strategy for chemical production scheduling with processing time uncertainty, Computers & Chemical Engineering, 2022, 168, 108043. (SCI)

[130] 齐书平, 王文龙, 张磊*, 都健. 基于深度学习的金属离子-有机配体配位稳定常数的预测, 化工学报, 2022, 73(12), 5461-5468. (EI) 

[129] Wu, X., Liu, Q.*, Zhao, Y., Zhang, L., Du, J. Reaction Kinetic Model considering Solvation Effect based on FMO theory and Deep Learning, Industrial & Engineering Chemistry Research, 2022, 61(41), 15261-15272. (SCI, Supplementary Cover) 

[128] Wang, C., Zhuang, Y.*, Dong, Y., Liu, L., Zhang, L., Du, J. Conceptual design of sustainable extractive distillation processes combining preconcentration and extractive distillation functions for separating ternary multi-azeotropic mixture, Chemical Engineering Science, 2022, 263, 118088. (SCI) 

[127] 向晟, 王超, 庄钰, 顾偲雯, 张磊*, 都健. 变压精馏分离乙酸甲酯-甲醇-乙酸乙酯体系的设计与控制, 化工进展, 2022, 41(8), 4065-4076. (EI) 

[126] Wang, C., Zhuang, Y.*, Song, M., Liu, L., Dong, Y., Zhang, L., Du, J. Design and optimization of organic Rankine cycle using different working fluids for recovering waste heat in reaction-separation process of cumene synthesis, Chemical Engineering Research and Design, 2022, 186, 497-510. (SCI) 

[125] Qin, Y., Zhuang, Y.*, Wang, C., Zhang, L., Liu, L., Du, J. Multi-objective optimization and comparison of the entrainer-assisted pressure-swing distillation and extractive distillation separation sequences for separating a pressure-insensitive binary azeotrope, Computers & Chemical Engineering, 2022, 107959. (SCI) 

[124] Che, X., Chai, S., Zhang, Z., Zhang, L.* Prediction of Ligand Binding Sites Using Improved Blind Docking Method with a Machine Learning-Based Scoring Function, Chemical Engineering Science, 2022, 261, 117962. (SCI) 

[123] Sun, X., Zhuang, Y., Liu, L.*, Dong, Y., Zhang, L., Du, J. Multi-objective optimization of heat exchange network and thermodynamic cycles integrated system for cooling and power cogeneration, Applied Energy, 2022, 321, 119366. (SCI) 

[122] Zhao, Y., Liu, Q.*, Wu, X., Zhang, L., Du, J.*, Meng, Q. De novo drug design framework based on mathematical programming method and deep learning model, AIChE Journal, 2022, 68(9), e17748. (SCI) 

[121] 张磊, 都健*, 王瑶, 董宏光, 刘琳琳, 肖武, 董亚超. 化工过程分析与合成国家级一流本科课程建设与应用, 化工高等教育, 2022, 39(2), 95-100.

[120] Xing, Y., Dong, Y.*, Goergakis, C., Zhuang, Y., Zhang, L., Du, J., Meng, Q. Automatic Data-driven Stoichiometry Identification and Kinetic Modeling Framework for Homogeneous Organic Reactions, AIChE Journal, 2022, 68(7), e17713. (SCI) 

[119] Gani, R. Zhang, L., Gounaris C. Editorial overview: Frontiers of chemical engineering: chemical product design II, Current Opinion in Chemical Engineering, 2022, 35, 100783. (SCI)

[118] Gu, S., Zhang, L., Zhuang, Y., Li, W., Du, J.*, Shao, C. Two-tier control structure design methodology applied to heat exchanger networks, Chinese Journal of Chemical Engineering, 2022, 47, 231-244. (SCI)

[117] Guo, W., Liu, Q., Zhang, L.*, Du, J., Zhu, X., Fung, K. Y., Yu, Y., Ng, K. M. Computer-Aided Design of a Perfluorinated Sulfonic Acid Proton Exchange Membrane Using Stochastic Optimization and Molecular Dynamic Method, Industrial & Engineering Chemistry Research, 2022, 60(49), 18045-18057. (SCI, Supplementary Cover)

[116] Wang, W., Liu, Q., Zhang, L.*, Dong, Y., Du, J. RetroSynX: A retrosynthetic analysis framework using hybrid reaction templates and group contribution-based thermodynamic models, Chemical Engineering Science, 2022, 248, Part B, 117208. (SCI)

[115] Chai, S., Li, E., Zhang, L.*, Du, J., Meng, Q. Crystallization Solvent Design Based on a New Quantitative Prediction Model of Crystal Morphology, AIChE Journal, 2022, 68(1), 17499. (SCI)

[114] Chai, S., Song, Z., Zhou, T., Zhang, L.*, Qi, Z.* Computer-Aided Molecular Design of Solvents for Chemical Separation Processes. Current Opinion in Chemical Engineering, 2022, 35, 100732 (SCI)

[113] Wang, C., Zhuang, Y.*, Dong, Y., Zhang, L., Liu, L., Du, J.* Design and control analysis of the side-stream extractive distillation column with low concentration intermediate-boiling entrainer. Chemical Engineering Science, 2022, 247, 116915. (SCI)

[112] Liu, Q., Jiang, Y., Zhang, L.*, Du, J. A computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-property relationship, Frontiers of Chemical Science and Engineering, 2022, 16, 152-167. (SCI)

2021:

[111] Li, S., Zhang, S., Chai, S., Zang, X., Cheng, C., Ma, F.*, Zhang, L.*, Lu, Y.* Structured Solid Electrolyte Interphase enable Reversible Li Electrodeposition in Flame-Retardant Phosphate-Based Electrolyte. Energy Storage Materials, 2021, 42, 628-635. (SCI)

[110] Song, M., Zhuang, Y.*, Zhang, L., Li, W., Du, J., Shen, S. Thermodynamic performance assessment of SOFC-RC-KC system for multiple waste heat recovery. Energy Conversion and Management, 2021, 245, 114579. (SCI)

[109] Chai, S., Zhang, L.*, Du, J., Tula, A. K., Gani, R., Eden, M. R. A versatile modelling system for integrated chemical product design problems. Computer Aided Chemical Engineering, 2021, 50, 75-80. (CPCI)

[108] Liu, Q., Zhang, L.*, Du, J., Gani, R. Computer-Aided Solvent Design Integrated with a Machine Learning-based Atom Contribution Method. Computer Aided Chemical Engineering, 2021, 50, 69-74. (CPCI)

[107] Alshehri, A. S., Tual, A. K., Zhang, L., Gani, R.*, You, F.* A Platform of Machine Learning-Based Next-Generation Property Estimation Methods for CAMD. Computer Aided Chemical Engineering, 2021, 50, 227-233. (CPCI)

[106] Song, M., Zhuang, Y.*, Zhang, L., Wang, C., Du, J., Shen, S. Advanced exergy analysis for the solid oxide fuel cell system combined with a kinetic-based modeling pre-reformer. Energy Conversion and Management, 2021, 245, 1154560 (SCI)

[105] Zhang, L., Mao, H., Zhuang, Y., Wang, L., Liu, L., Dong, Y., Du, J.*, Xie, W., Yuan, Z. Odor Prediction and Aroma Mixture Design using Machine Learning Model and Molecular Surface Charge Density Profiles. Chemical Engineering Science, 2021, 245, 116947. (SCI)

[104] Zhuang, Y., Xing, Y., Zhang, L., Liu, L., Du, J.*, Shen, S. An enhanced superstructure-based model for work-integrated heat exchange network considering inter-stage multiple utilities optimization. Computers and Chemical Engineering, 2021, 152, 107388. (SCI)

[103] Liu, Q., Mao, H., Zhang, L.*, Liu, L., Du, J. Chapter 12: Integrated machine learning framework for computer-aided chemical product design. Applications of Artificial Intelligence in Process Systems Engineering, Elsevier, 2021, ISBN: 978-0-12-821092-5.

[102] Wang, C., Zhuang, Y.*, Qin, Y., Dong, Y., Liu, L., Zhang, L., Du, J.* Optimization and eco-efficiency analysis of extractive distillation processes with different solvents for separating the ternary mixture embedding two azeotropes, Separation and Purification Technology, 2021, 269, 118763. (SCI)

[101] Li, M., Zhuang, Y.*, Li, W., Dong, Y., Zhang, L., Du, J., Shen, S. A surrogate-based optimization framework for simultaneous synthesis of chemical process and heat exchanger network, Chemical Engineering Research and Design, 2021, 170, 180-188. (SCI)

[100] Zhuang, Y., Zhou, C., Zhang, L., Liu, L., Du, J.*, Shen, S. A Simultaneous Optimization Model for a Heat-integrated Syngas-to-Methanol Process with Kalina Cycle for Waste Heat Recovery, Energy, 2021, 120536. (SCI)

[99] Wang, C., Zhuang, Y.*, Dong, Y., Zhou, C., Zhang, L., Du, J.* Conceptual design of the triple-column extractive distillation processes with single entrainer and double entrainer for separating the N-hexane/acetone/chloroform ternary multi-azeotropic mixture, Chemical Engineering Science, 2021, 237, 116578. (SCI)

[98] Wang, C., Zhuang, Y.*, Liu., L., Zhang, L., Du, J.* Heat pump assisted extractive distillation sequences with intermediate-boiling entrainer, Applied Thermal Engineering, 2021, 186, 116511. (SCI)

[97] 张磊*, 贺丁, 刘琳琳, 都健. 基于模型的化工产品设计方法—综述与展望, 化工进展, 2021. (EI)

[96] 赵红庆, 刘奇磊, 张磊*, 董亚超, 都健. 考虑选择性和反应速率的多目标制药反应溶剂设计, 化工学报, 2021, 72(3), 1465-1472. (EI, 封面文章)

[95] 仪桐辛, 张磊*, 都健. 吸收式热泵循环的新型有机工质对计算机辅助分子设计, 化工学报, 2021, 72(3), 1457-1464. (EI)

[94] Wang, C., Zhuang, Y.*, Liu, L., Zhang, L., Du, J.* Design and comparison of energy-saving double column and triple column reactive-extractive hybrid distillation processes for ternary multi-azeotrope dehydration, Separation and Purification Technology, 2021, 259, 118211. (SCI)

[93] Liu, Q., Zhang, L.*, Tang, K., Liu, L., Du, J., Meng, Q., Gani, R. Machine Learning-based Atom Contribution Method for the Prediction of Charge Density Profiles and Solvent Design. AIChE Journal, 2021, 67(2), e17110. (SCI, AIChE J. Top Cited Article 2020-2022)

[92] Chai, S., Zhang, L., Du, J., Tula, A. K.*, Gani, R., Eden M.* A versatile modeling framework for integrated chemical product design, Industrial & Engineering Chemistry Research, 2021, 60(1), 436-456.(SCI)

    2020:

[91] Zhuang, Y., Li, M., Zhang, L., Liu, L., Du, J.* Simultaneous optimization of a heat-integrated coal-to-SNG/MeOH polygeneration process based on rigorous kinetic models, Industrial & Engineering Chemistry Research, 2020, 59(51), 22247–22257. (SCI, Supplementary Cover)

[90] Liu, Q., Tang, K., Zhang, J., Feng, Y., Xu, C., Liu, L., Du, J., Zhang, L.* QMaC: A Quantum Mechanics/Machine Learning-based Computational Tool for Chemical Product Design, In Computer Aided Chemical Engineering, 2020. (Vol. 48, pp. 1807-1812). Elsevier. (CPCI)

[89] Wang, C., Zhuang, Y.*, Liu, L., Zhang, L., Du, J.* Design and comparison of conventional and side-stream extractive distillation sequences for separating the methanol-toluene binary azeotrope with intermediate boiling entrainer, Computers & Chemical Engineering, 2020, 143, 107115. (SCI)

[88] Sun, X., Liu, L., Dong, Y., Zhuang, Y., Zhang, L., Du, J.* A superstructure-based simultaneous optimization of heat exchanger network and compression-absorption cascade refrigeration system for heat recovery, Industrial & Engineering Chemistry Research, 2020, 59(36), 16017–16028. (SCI, Supplementary Cover)

[87] Ababneh, H., Mohammad, N., Choudhury, H. A., Zhang, L., Gani, R., McKay, G., Elbashir, N.* Enhancing the lubricity of gas-to-liquid (GTL) paraffinic kerosene: impact of the additives on the physicochemical properties, BMC Chemical Engineering, 2020, 2, 9. (SCI)

[86] Li, Y., Zhang, L., Yuan, Z.*, Gani, R. Synthesis and Design of Sustainable Integrated Process, Water Treatment, and Power Generation Networks, Computers & Chemical Engineering, 2020, 141, 107041. (SCI)

[85] Liu, L., Sheng, Y., Zhuang, Y., Zhang, L., Du, J.* Multi-objective optimization of inter-plant heat exchanger networks considering utility steam supply and various locations of inter-plant steam generation/utilization, Industrial & Engineering Chemistry Research, 2020, 59(32), 14433–14446. (SCI)

[84] Liu, L., Li, C., Gu, S., Zhang, L., Du, J.* Optimization-based framework for the synthesis of heat exchanger networks incorporating controllability, Energy, 2020, 208, 118292. (SCI)

[83] Li, W., Zhuang, Y., Liu, L., Zhang, L., Du, J.* Process evaluation and optimization of methanol production from shale gas based on kinetics modeling, Journal of Cleaner Production, 2020, 274, 123153. (SCI)

[82] 柴士阳, 刘奇磊, 梁馨元, 张颂, 郭彦锁, 徐承秋, 张磊, 都健*, 袁志宏. 计算机辅助高纯2-巯基苯并噻唑结晶溶剂设计方法. 清华大学学报（自然科学版）, 2020, 60(8), 701-706. (EI)

[81] Zhang, L., Pang, J., Zhuang, Y., Liu, L., Du, J.*, Yuan, Z. Integrated Solvent-Process Design Methodology based on COSMO-SAC and Quantum Mechanics for TMQ (2,2,4-trimethyl-1,2-H-dihydroquinoline) Production, Chemical Engineering Science, 2020, 226, 115894. (SCI)

[80] Zhang, S., Zhuang, Y., Tao, R., Liu, L.*, Zhang, L., Du, J. Multi-objective Optimization for the Deployment of Carbon Capture Utilization and Storage Supply Chain Considering Economic and Environmental Performance, Journal of Cleaner Production, 2020, 270, 122481. (SCI)

[79] Zhang, S., Zhuang, Y., Liu, L.*, Zhang, L., Du, J. Optimization-based approach for CO2 Utilization in Carbon Capture, Utilization and Storage Supply Chain, Computers & Chemical Engineering, 2020, 139, 106885. (SCI)

[78] Li, M., Zhuang, Y.*, Zhang, L., Liu, L., Du, J., Shen, S. Conceptual design and techno-economic analysis for a coal-to-SNG/methanol polygeneration process in series and parallel reactors with integration of waste heat recovery, Energy Conversion and Management, 2020, 214, 112890. (SCI)

[77] Gani, R., Zhang, L. Editorial overview: Frontiers of Chemical Engineering: Chemical Product Design. Current Opinion in Chemical Engineering, 2020, 27, A1-A3. (SCI)

[76] 李晨莹, 刘琳琳, 张磊, 顾偲雯, 都健*. 不确定性下基于多工况优化的可控性换热器网络综合. 化工学报, 2020, 71(3), 1154-1162. (EI, 2019年中国过程系统工程年会优秀论文二等奖)

[75] Liu, L., Wu, C., Zhuang, Y., Zhang, L., Du, J.* Interplant Heat Integration Method Involving Multiple Intermediate Fluid Circles and Agents: Single-Period and Multiperiod Designs. Industrial & Engineering Chemistry Research, 2020, 59, 10, 4698-4711. (SCI)

[74] Sheng, Y., Liu, L.*, Zhuang, Y., Zhang, L., Du, J. Simultaneous Synthesis of Heat Exchanger Network and Utility System Considering Various Locations of Steam Heaters. Energies, 2020, 13(6), 1467. (SCI)

[73] Zhuang, Y., Zhang, L., Liu, L., Du, J.*, Shen, S. An Upgraded Superstructure-based Model for Simultaneous Synthesis of Direct Work and Heat Exchanger Networks. Chemical Engineering Research and Design, 2020, 159, 377-394. (SCI)

[72] Zhuang, Y., Yang, R., Zhang, L., Du, J.*, Shen, S. Simultaneous Synthesis of Sub and Above-ambient Heat Exchanger Networks including Expansion Process Based on an Enhanced Superstructure Model. Chinese Journal of Chemical Engineering, 2020, 28(5), 1344-1356. (SCI)

[71] Zhou, C., Zhuang Y.*, Zhang, L., Liu, L., Du, J., Shen, S. A novel pinch-based method for process integration and optimization of Kalina Cycle. Energy Conversion and Management, 2020, 209, 112630. (SCI)

[70] Wang, C., Zhuang, Y., Liu, L., Zhang, L., Du, J.* Control of energy-efficient extractive distillation configurations for separating the methanol/toluene azeotrope with intermediate-boiling entrainer, Chemical Engineering and Processing - Process Intensification, 2020, 149, 107862. (SCI)

[69] Sun, X., Liu, L.*, Zhuang, Y., Zhang, L., Du, J. Heat Exchanger Network Synthesis Integrated with Compression-Absorption Cascade Refrigeration System, Processes, 2020, 8(2), 210. (SCI)

[68] Chai, S., Liu, Q., Liang, X., Guo, Y., Zhang, S., Xu, C., Du, J., Yuan, Z., Zhang, L.*, Gani, R.* A Grand Product Design Model for Crystallization Solvent Design, Computers & Chemical Engineering, 2020, 135, 106764. (SCI)

[67] Wang, C., Zhuang, Y., Liu, L., Zhang, L., Du, J.*, Zhang, Z. Design and control of a novel side-stream extractive distillation column for separating methanol-toluene binary azeotrope with intermediate boiling entrainer, Separation and Purification Technology, 2020, 239, 116581. (SCI) 

[66] Zhang, X., Zhang, L., Fung, K. Y., Bakshi, B. R., Ng, K. M.* Sustainable Product Design: A Life-Cycle Approach, Chemical Engineering Science, 2020, 217, 115508. (SCI)

[65] Zhang, L.*, Mao, H., Liu, Q., Gani, R.* Chemical Product Design – Recent Advances and Perspectives, Current Opinion in Chemical Engineering, 2020, 27, 22-34. (SCI, COChE Top Cited Article 2020-2022)

[64] Yang, R., Zhuang, Y., Zhang, L., Du, J.*, Shen, S. A Thermo-economic Multi-objective Optimization Model for Simultaneous Synthesis of Heat Exchanger Networks Including Compressors, Chemical Engineering Research and Design, 2020, 153, 120-135. (SCI)

2019:

[63] Pang, J., Zhang, L.*, Liu, L., Du, J., Zhuang, Y. Integrated Process-Product Design based on COSMO-SAC model: Application to the Production of 2,2,4-Trimethyl-1,2-H-Dihydroquinoline (TMQ), Chemical Engineering Transactions, 2019, 76, 1183-1188. (CPCI)

[62] Li, C., Liu, L., Zhang, L., Gu, S., Du, J.* Simultaneous Synthesis of Controllable Heat Exchanger Networks, Chemical Engineering Transactions, 2019, 76, 739-744. (CPCI)

[61] Li, W., Zhuang, Y., Liu, L., Zhang, L., Du, J.* Economic, Exergy, Environmental (3E) Analysis of Methanol Production from Shale Gas, Chemical Engineering Transactions, 2019, 76, 655-660. (CPCI)

[60] Zhuang, Y., Liu, L., Zhang, L., Du, J.*, Shen, S. An Efficient Sequential Approach for Work-Heat Exchange Networks Synthesis Combined with Meta-Heuristic Strategies, Chemical Engineering Transactions, 76, 583-588. (CPCI)

[59] Sun, X., Liu, L., Sheng, Y., Zhang, L., Du, J.* Heat Exchanger Network Synthesis with Absorption Refrigeration Cycle Integrated Considering the Optimization of Operating Condition, Chemical Engineering Transactions, 2019, 76, 301-306. (CPCI)

[58] Sheng, Y., Liu, L.*, Zhang, L., Du, J. Simultaneous Synthesis of Heat Exchanger Network and Utility System Considering Inter- and Inner-stage Heaters, Chemical Engineering Transactions, 2019, 76, 295-300. (CPCI)

[57] Yang, R., Zhuang, Y., Zhang, L., Liu, L., Du, J.* Enhanced Superstructure-based Model for Synthesis of Sub-ambient Heat Exchanger Networks with Expansion Process, Chemical Engineering Transactions, 2019, 76, 289-294. (CPCI)

[56] Zhang, S., Tao, R., Liu, L.*, Zhang, L., Du, J. Economic and Environmental Optimisation Framework for Carbon Capture Utilisation and Storage Supply Chain, Chemical Engineering Transactions, 2019, 76, 1-6. (CPCI)

[55] 王璐, 毛海涛, 张磊*, 刘琳琳, 都健. 基于反向机器学习的调香设计方法. 化工学报, 2019, 70(12), 4722-4729. (EI, 第十七届中国化工学会信息技术应用专业委员会年会优秀论文)

[54] Liu, Q., Zhang, L., Tang, K., Feng, Y., Zhang, J., Zhuang, Y., Liu, L., Du, J.* Computer-aided reaction solvent design considering inertness using group contribution-based reaction thermodynamic model, Chemical Engineering Research and Design, 2019, 152, 123-133. (SCI)

[53] Zhang, X., Zhou, T., Zhang, L., Feng, K. Y., Ng, K. M.* Food product design: A hybrid machine learning and mechanistic modeling approach, Industrial & Engineering Chemistry Research, 2019, 58(36), 16743-16752.  (SCI)

[52] Liang, X., Zhang, X., Zhang, L.*, Liu, L., Du, J., Zhu, X., Ng, K. M. Computer-aided polymer design: Integrating group contribution and molecular dynamics, Industrial & Engineering Chemistry Research, 2019, 58(34), 15542-15552. (SCI)

[51] Zhang, S., Zhuang, Y., Liu, L.*, Zhang, L., Du, J. Risk management optimization framework for the optimal development of carbon capture and storage system under uncertainty. Renewable and Sustainable Energy Reviews, 2019, 113, 109280. (SCI)

[50] Liu, L., Bai, Y., Zhang, L., Gu, S., Du, J.* Synthesis of flexible heat exchanger networks considering gradually accumulated deposit and cleaning management. Industrial & Engineering Chemistry Research, 2019, 58(27), 12124-12136. (SCI, SupplementaryCover)

[49] Li, W., Zhuang, Y., Zhang, L., Liu, L., Du, J.* Economic evaluation and environmental assessment of shale gas dehydration process. Journal of Cleaner Production, 2019, 232, 487-498. (SCI)

[48] Zhang, X., Zhang, L., Fung, K. Y., Ng, K. M.* Product Design: Incorporating Make-or-buy Analysis and Supplier Selection. Chemical Engineering Science, 2019, 202, 357-372. (SCI)

[47] 杨蕊, 庄钰, 刘琳琳, 张磊, 都健*. 功热交换网络综合的研究进展, 化工进展, 2019, 38(6), 2550-2557. (EI)

[46] Liu, Q., Zhang, L.*, Liu, L., Du, J., Meng, Q., Gani, R. Computer-aided reaction solvent design based on transition state theory and COSMO-SAC. Chemical Engineering Science, 2019, 202, 300-317. (SCI)

[45] Zhuang, Y., Liu, L., Zhang, L., Du, J.*, Shen, S. An Extended Superstructure Modeling Method for Simultaneous Synthesis of Direct Work Exchanger Networks. Chemical Engineering Research and Design, 2019, 144, 258-271. (SCI)

[44] 刘奇磊, 冯锟, 刘琳琳, 都健, 孟庆伟, 张磊*. 基于Dragon描述符与改进的决策树-遗传算法的反应溶剂设计方法. 化工学报, 2019, 70(2), 535-540. (EI)

[43] 梁馨元, 张磊*,刘琳琳, 都健. 基于分子动力学的橡胶聚合物计算机辅助设计方法.  化工学报, 2019, 70(2), 525-532. (EI)

[42] 王少靖, 刘琳琳, 张磊, 都健*, 吴恺艺. 集成NGL回收的新型天然气液化系统(AP-X^TM)的概念设计与分析. 化工学报, 2019, 70(2), 508-515. (EI)

[41] 吴长昊, 刘琳琳*, 张磊, 都健. 采用两种中间介质的工业园区厂际余热集成. 化工学报, 2019, 70(2), 431-439. (EI, 封面文章)

[40] 郭孝正, 刘琳琳*, 张磊, 都健. 基于截断器半连续操作的间歇过程性质集成. 化工学报, 2019, 70(2), 516-524. (EI)

[39] Li, W., Zhuang, Y., Liu, L., Zhang, L., Du, J.* Economic Evaluation and Environmental Assessment of Shale Gas Sweetening Process, Chemical Engineering & Technology, 2019, 42(4), 753-760. (SCI)

[38] Gu, S., Liu, L., Zhang, L., Bai, Y., Du, J.* Optimization-based Framework for Designing Dynamic Flexible Heat Exchanger Networks, Industrial & Engineering Chemistry Research, 2019, 58(15), 6026-6041. (SCI, SupplementaryCover)

[37] Liu, Q. Zhang, L.*, Liu, L., Du, J., Tula, A. K., Eden, M., Gani, R. OptCAMD: An Optimization-Based Framework and Tool for Molecular and Mixture Product Design, Computers & Chemical Engineering, 2019, 124, 285-301. (SCI)

2018:

[36] Zhang, S., Liu, L.*, Zhang, L., Zhuang, Y., Du, J.* (2018). An optimization model for carbon capture utilization and storage supply chain: A case study in Northeastern China, Applied Energy, 231, 194-206. (SCI)

[35] Li, W., Liu, L., Zhang, L., Meng, Q., Du, J.* (2018). Optimization of Shale Gas Sweeting Process Coupling with Claus Process Based on Energy Synthesis, Chemical Engineering Transactions, 70, 1027-1032. (EI)

[34] San, H., Meng, Q., Liu, L., Zhang, L., Du, J.* (2018). Creative Optimization and Industrial Research of Freeze Drying Process of the Cardiomyopeptidin for Injection, Chemical Engineering Transactions, 70, 1201-1206. (EI)

[33] Zhang, S., Liu, L., Zhang, L., Meng, Q., Du, J.* (2018). Optimal Planning for Regional Carbon Capture and Storage Systems under Uncertainty, Chemical Engineering Transactions, 70, 1207-1212. (EI)

[32] Liu, Q., Zhang, L.*, Liu, L., Du, J., Liang, X., Mao, H., Meng, Q. (2018). GC-COSMO based Reaction Solvent Design with New Kinetic Model using CAMD. In Computer Aided Chemical Engineering (Vol. 44, pp. 235-240). Elsevier. (CPCI)

[31] Kalakul, S., Zhang, L., Choudhury H., Elbashir, N. O., Eden M.*, Gani, R. (2018). ProCAPD – A Computer-Aided Model-Based Tool for Chemical Product Design and Analysis. In Computer Aided Chemical Engineering (Vol. 44, pp. 469-474). Elsevier. (CPCI)

[30] Zhuang, Y., Zhang, L., Liu, L., Meng, Q., Du, J.* (2018). Simultaneous Synthesis of WHEN Based on Superstructure Modelling Considering Thermodynamic and Economic Factors. In Computer Aided Chemical Engineering (Vol. 44, pp. 1033-1038). Elsevier. (CPCI)

[29] Liu, L., Sheng, Y., Zhang, L., Du, J.*, Meng, Q. (2018). Water networks synthesis for industrial parks respecting to unpredictable scenarios. In Computer Aided Chemical Engineering (Vol. 44, pp. 1021-1026). Elsevier. (CPCI)

[28] Gu, S., Liu, L., Zhang, L., Bai, Y., Wang, S., Du, J.* (2018). Heat exchanger networks synthesis integrated with flexibility and controllability, Chinese Journal of Chemical Engineering, 27(7), 1474-1484. (SCI)

[27] Zhang, X., Zhang, L., Fung, K. Y., Rangaiah, G. P., Ng, K. M.* (2018). Product Design: Impact of Government Policy and Consumer Preference on Company Profit and Corporate Social Responsibility, Computers & Chemical Engineering, 118, 118-131. (SCI)

[26] Zhang, L.*, Kalakul, S., Liu, L., Elbashir, N. O., Du, J., & Gani, R. (2018). A Computer-Aided Methodology for Mixture-Blend Design. Applications to Tailor-Made Design of Surrogate Fuels, Industrial & Engineering Chemistry Research,57 (20), pp 7008–7020. (SCI)

[25] Zhang, L.*, Mao, H., Liu, L., Du, J., & Gani, R. (2018). A machine learning based computer-aided molecular design/screening methodology for fragrance molecules, Computers & Chemical Engineering, 115, 295-308. (SCI)

[24] Kalakul, S., Zhang, L., Fang, Z., Choudhury, H. A., Intikhab, S., Elbashir, N., Eden, M. R., & Gani, R.* (2018). Computer aided chemical product design - ProCAPD and tailor-made blended products, Computers & Chemical Engineering, 116, 37-55. (SCI)

[23] Zhang, L., Fung, K. Y., Wibowo, C., & Gani, R.* (2018). Advances in Chemical Product Design. Reviews in Chemical Engineering, 34(3), 319-340 (SCI)

[22] Liu, L., Song, H., Zhang, L., & Du, J.* (2018). Heat-integrated water allocation network synthesis for industrial parks with sequential and simultaneous design. Computers & Chemical Engineering, 108, 408-424. (SCI, Most downloaded article)

[21] 李伟达, 刘琳琳, 张磊, 王少靖, 都健.* (2018). 基于灵敏度分析的页岩气净化流程的模拟与优化,化工学报, 69(3), 1008-1013. (EI, 第十六届中国化工学会信息技术应用专业委员会年会优秀论文)

[20] 张磊*, 刘琳琳, 都健. (2018). 替代燃油的计算机辅助设计方法, 化工进展, 37(6), 2437-2443. (EI)

2017:

[19] Zhuang, Y., Liu, L., Zhang, L., & Du, J.* (2017). Synthesis of indirect work exchange networks considering both isothermal and adiabatic process together with exergy analysis. Chinese Journal of Chemical Engineering, 26(8), 1644-1652. (SCI)

[18] Zhang, L.*, Fung, K. Y., Zhang, X., Fung, H. K., & Ng, K. M. (2017). An integrated framework for designing formulated products. Computers & Chemical Engineering, 107, 61-76. (SCI, 2017 Best Paper Award)

[17] Zhuang, Y., Liu, L., Zhang, L., & Du, J.* (2017). Direct work exchanger network synthesis of isothermal process based on improved transshipment model. Journal of the Taiwan Institute of Chemical Engineers, 81, 295-304. (SCI)

[16] Zhuang, Y., Liu, L., Zhang, L., & Du, J.* (2017). Upgraded Graphical Method for the Synthesis of Direct Work Exchanger Networks. Industrial & Engineering Chemistry Research, 56(48), 14304-14315. (SCI)

[15] Bertran, M. O., Frauzem, R., Sanchez-Arcilla, A. S., Zhang, L., Woodley, J. M., & Gani, R.* (2017). A generic methodology for processing route synthesis and design based on superstructure optimization. Computers & Chemical Engineering, 106, 892-910. (SCI, Most Cited Computers & Chemical Engineering Article)

2016:

[14] Gani, R.*, Zhang, L., Kalakul, S., & Cignitti, S. (2016). Chapter 6 - Computer-Aided Molecular Design and Property Prediction. In Computer Aided Chemical Engineering (Vol. 39, pp. 153-196). Elsevier. (CPCI)

[13] Fung, K. Y., Ng, K. M.*, Zhang, L., & Gani, R. (2016). A grand model for chemical product design. Computers & Chemical Engineering, 91, 15-27. (SCI)

[12] Zhang, L., Babi, D. K., & Gani, R.* (2016). New vistas in chemical product and process design. Annual review of chemical and biomolecular engineering, 7, 557-582. (SCI)

[11] Garcia-Herreros, P., Zhang, L., Misra, P., Arslan, E., Mehta, S., & Grossmann, I. E.* (2016). Mixed-integer bilevel optimization for capacity planning with rational markets. Computers & Chemical Engineering, 86, 33-47. (SCI)

[10] Kalakul, S., Cignitti, S., Zhang, L., & Gani, R.* (2016). Chapter 3 - VPPD-Lab: the chemical product simulator. In Computer Aided Chemical Engineering (Vol. 39, pp. 61-94). Elsevier. (CPCI)

[9] Kalakul, S., Cignitti, S., Zhang, L., & Gani, R.* (2016). Integrated computer-aided framework for sustainable chemical product design and evaluation. In Computer Aided Chemical Engineering (Vol. 38, pp. 2343-2348). Elsevier. (CPCI)

[8] Bertran, M. O., Frauzem, R., Zhang, L., & Gani, R.* (2016). A generic methodology for superstructure optimization of different processing networks. In Computer Aided Chemical Engineering (Vol. 38, pp. 685-690). Elsevier. (CPCI)

Before 2016:

[7] Zhang, L., Cignitti, S., & Gani, R.* (2015). Generic mathematical programming formulation and solution for computer-aided molecular design. Computers & Chemical Engineering, 78, 79-84. (SCI)

[6] Cignitti, S., Zhang, L., & Gani, R.* (2015). Computer-aided framework for design of pure, mixed and blended products. In Computer Aided Chemical Engineering (Vol. 37, pp. 2093-2098). Elsevier. (CPCI)

[5] Zhang, L., Wang, H., Qiu, T., & Chen, B.* (2015). Simulation and Optimization of Multi-period Steam Cracking Process. In Advances in Petrochemicals. InTech.

[4] Zhang, L., & Chen, B.* (2012). Applications of Shannon's entropy theory to naphtha pyrolysis simulation. Chemical Engineering & Technology, 35(2), 281-286. (SCI)

[3] Zhang, L., Chen, B.*, & Qiu, T. (2012). A multi-scale model of naphtha pyrolysis process. In Computer Aided Chemical Engineering (Vol. 31, pp. 120-124). Elsevier. (CPCI)

[2] 彭辉, 张磊, 邱彤*, 陈丙珍. (2011). 乙烯裂解原料等效分子组成的预测方法. 化工学报, 62(12), 3447-3451. (EI)

[1] 张磊, 陈丙珍*, 邱彤. (2011). 基于PCA的反应网络简化策略. 化工学报, 62(1), 137-141. (EI)