Article
Biotechnology & Applied Microbiology
Maryam Raeisi, Jiawei Huang, Meik B. Franke, Edwin Zondervan
Summary: This study develops a superstructure to produce added-value products from three species of microalgae. By using a block integration approach, the CPU times are significantly decreased. The most promising production pathway is identified and the profitability of microalgae biorefineries is analyzed through a sensitivity analysis.
ALGAL RESEARCH-BIOMASS BIOFUELS AND BIOPRODUCTS
(2023)
Article
Computer Science, Interdisciplinary Applications
Julia Jimenez-Romero, Adisa Azapagic, Robin Smith
Summary: This paper presents a new optimization model for utility systems, taking into account the optimum steam level placement. By improving system efficiency and reducing energy consumption, this approach contributes to moving industrial production towards a more sustainable basis.
COMPUTERS & CHEMICAL ENGINEERING
(2023)
Article
Engineering, Chemical
Lingwei Zhang, Yufei Wang, Shipeng Wang
Summary: This paper proposes a method to optimize the number of steam levels in the design of steam system in industrial parks. Through a two-stage optimization, the optimal scheme of steam production and pipeline network is obtained. In a case study, the optimal number of steam levels is determined to be 3, and the overall cost is lower compared to other schemes.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2023)
Article
Engineering, Multidisciplinary
Jannik Burre, Dominik Bongartz, Alexander Mitsos
Summary: Superstructure optimization is a computationally demanding task used to select the optimal structure. In chemical engineering, it is important to consider different process alternatives to minimize specific objective functions. Traditional approaches have limitations, so it is suggested to consider problem formulations that introduce additional nonconvexities while reducing the number of optimization variables for problems containing nonconvex functions.
OPTIMIZATION AND ENGINEERING
(2023)
Article
Computer Science, Interdisciplinary Applications
Cristina Elsido, Emanuele Martelli, Ignacio E. Grossmann
Summary: This work proposes a multiperiod synthesis methodology to optimize utility systems, Rankine cycles, and Heat Exchanger Networks under different expected operating modes and off-design conditions. By using a bilevel decomposition algorithm, the proposed method can find cost-effective designs for complex systems with various constraints and operating conditions.
COMPUTERS & CHEMICAL ENGINEERING
(2021)
Article
Green & Sustainable Science & Technology
Qiao Q. Tang, Wen W. Zhang, Jian Q. Hu, Chang He, Qing L. Chen, Bing J. Zhang
Summary: In this study, the concept of energy interchangeability is introduced to optimize the design of industrial energy systems. The results show that introducing energy interchangeability can reduce the total annual cost and CO2 emissions.
JOURNAL OF CLEANER PRODUCTION
(2022)
Article
Thermodynamics
Liuchen Liu, Guomin Cui, Jiaxing Chen, Xiaohuang Huang, Di Li
Summary: This paper proposes a two-stage superstructure model to solve the optimization problem of distributed energy systems (DES) using the random walk algorithm with compulsive evolution (RWCE). The recommended method is found to improve the economy of DES at different scales and configurations, based on optimization studies of case studies including business park, residential building, and hotel.
Article
Thermodynamics
Juan I. Manassaldi, Miguel C. Mussati, Nicolas J. Scenna, Tatiana Morosuk, Sergio F. Mussati
Summary: The study discusses the optimal revamping of an existing gas-turbine combined-cycle dual-purpose power/desalination plant by adjusting the pressure levels and heat transfer area of the heat recovery steam generator to increase the freshwater production or maximize profits.
Article
Green & Sustainable Science & Technology
Adeniyi Jide Isafiade, Nicholas Cowen, Andrew Vogel, Lidija Cucek, Zdravko Kravanja
Summary: This paper presents a method for integrating the periodic heat demand of co-located process plants with a biomass-based utility supply chain network. The developed model takes into account the seasonality of bio-based renewable energy sources and the operating parameters of process plants, illustrating how they influence the heat demand. The solution generated involves the use of biomass for hot utility generation at the utility hub, with different feedstocks used in different seasons.
JOURNAL OF CLEANER PRODUCTION
(2022)
Article
Green & Sustainable Science & Technology
Ahmed AlNouss, Mohammad Alherbawi, Gordon McKay, Tareq Al-Ansari
Summary: Renewable fuel generation and reducing reliance on fossil fuels are important for sustainable development. This study assesses the sustainability of biomass gasification utilisation strategies and highlights the importance of biomass feedstock blending. The study also finds that steam-only gasification is superior to oxygen/steam and oxygen-only options in delivering value-added products with higher profits and lower emissions.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Green & Sustainable Science & Technology
Ziyang Qiu, Yuxing Yuan, Tianyi Yan, Hongming Na, Jingchao Sun, Yisong Wang, Tao Du
Summary: This study analyzes the importance of reasonable distribution of by-product gases in iron and steel enterprises for energy conservation and consumption reduction. The research finds that the rational use of by-product gases can significantly reduce the operating costs of the entire system and bring considerable economic benefits.
JOURNAL OF SUSTAINABLE METALLURGY
(2022)
Article
Thermodynamics
P. Ganesh Kumar, K. Balaji, D. Sakthivadivel, V. S. Vigneswaran, R. Velraj, Sung Chul Kim
Summary: This paper presents an innovative hybrid system for heating air and water simultaneously, utilizing nanofluids and surface roughened materials to enhance thermal performance. Experimental results show that the efficiency of the system is directly proportional to the volume percentage of nanomaterials.
Article
Chemistry, Physical
Malkeshkumar Patel, Ji Heun Seo, Sangho Kim, Thanh Tai Nguyen, Manjeet Kumar, Juhyung Yun, Joondong Kim
Summary: This study introduces a photovoltaic-powered transparent heater system using silver nanowire networks to generate heat via the Joule effect. The ZnO coating not only enhances stability but also maintains the optical transparency of the heater.
JOURNAL OF POWER SOURCES
(2021)
Article
Energy & Fuels
Jun Zhou, Hao Zhang, Zelong Li, Guangchuan Liang
Summary: This study focuses on optimizing the pressurization mode of the shale gas gathering system using a mixed integer nonlinear programming model. The results show that combining multiple pressurization methods can reduce costs and meet the requirements under different production conditions.
JOURNAL OF PETROLEUM EXPLORATION AND PRODUCTION TECHNOLOGY
(2022)
Article
Computer Science, Information Systems
Brian R. Brown, Satish M. Mahajan
Summary: A novel circuit-based mathematical model was presented to model an electric arc heater system and develop a control algorithm. The response of the system was examined at different operating points, and simulated data was compared to experimental data collected at a NASA facility. The simulations demonstrate a strong correlation, indicating the model's ability to accurately replicate the physical system and enable initial control system development.
Article
Engineering, Chemical
Siwen Gu, Lei Zhang, Yu Zhuang, Weida Li, Jian Du, Cheng Shao
Summary: This paper investigates the design of control structures for heat exchanger networks (HENs) and presents a two-tier control structure based on a sequential strategy. The proposed methodology incorporates both manipulated variable (MV) pairings and HEN configuration to achieve optimal control and system design requirements.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2022)
Article
Engineering, Chemical
Qilei Liu, Yinke Jiang, Lei Zhang, Jian Du
Summary: This paper introduces a framework combining quantum mechanics and quantitative structure-property relationship for fast molecular property predictions. Through the establishment of databases, quantum mechanics-based calculations, and the development of structure-property relationship methods, rapid prediction of molecular properties is achieved.
FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING
(2022)
Article
Engineering, Chemical
Shiyang Chai, Enhui Li, Lei Zhang, Jian Du, Qingwei Meng
Summary: This article proposes a crystallization solvent design framework based on a developed quantitative prediction model of crystal morphology. Molecular dynamics is utilized to predict crystal morphology in solvents and solvent descriptors are selected through stepwise regression. A quantitative relationship between crystal aspect ratio and solvent descriptors is established, and a mixed-integer nonlinear programming model with maximum yield as the objective function is used to solve the crystallization solvent design problem.
Article
Engineering, Chemical
Chao Wang, Yu Zhuang, Yachao Dong, Lei Zhang, Linlin Liu, Jian Du
Summary: This study proposes an improved design of the SSED column using low-concentration intermediate-boiling entrainer to enhance economic performance and achieve energy saving benefits in separating binary azeotropes. Economic optimization, sensitivity analysis, and multiple case studies have demonstrated the superiority of low-concentration intermediate-boiling entrainer in energy saving. Furthermore, dynamic control analysis shows that the SSED column using low-concentration intermediate-boiling entrainer can effectively respond to feed flowrate fluctuations and composition disturbances.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Engineering, Chemical
Wenlong Wang, Qilei Liu, Lei Zhang, Yachao Dong, Jian Du
Summary: Organic synthesis is crucial in the pharmaceutical industry, and designing drug synthesis routes is a critical decision step. This article proposes a retrosynthetic analysis framework based on hybrid reaction templates and thermodynamic models, and develops a tool called RetroSynX to assist in the design of synthesis routes.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Energy & Fuels
Muhammad Irfan, Aimin Li, Lei Zhang, Jianhua Liu, Tanzeel Javaid Aini Farooqi, Muhammad Javid, Abdul Rauf
Summary: In this study, waste tire-derived char was used as a support material for developing Ni-Fe-based catalysts, which significantly enhanced the performance in wet MSW catalytic conversion by boosting H-2 concentration, dry gas yield, and H-2 yield while reducing tar content. The tar analysis revealed a significant transformation in chemical composition with the application of catalysts. This work highlights the potential of utilizing waste tire-derived char as an effective and inexpensive support material for developing catalysts for MSW conversion.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Organic
Yuhan Zhao, Xia Meng, Changqun Cai, Lingyun Wang, Hang Gong
Summary: In this work, a catalyst-, transition metal-, oxidant-free strategy was developed for the synthesis of alpha-ketoamides via an electrochemical decarboxylative acylation of isocyanides at room temperature with carbon dioxide as a sole by-product. This strategy is simple, rapid, and practical, and allows for the synthesis of highly functionalized alpha-ketoamides with high atom economy.
ASIAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Engineering, Chemical
Wenjing Guo, Shiyang Chai, Lei Zhang, Jian Du
Summary: The formation of crosslinking network between polymer chains has a significant influence on the properties of polymers. To further develop in this area, a polymer membrane design framework based on a quantitative prediction model of crosslinked polymer properties is proposed. The framework involves constructing polymers with different crosslinking degrees, calculating the properties of crosslinked polymers using molecular dynamics, developing a quantitative relationship between crosslinked polymer structures and macroscopical properties, integrating computer-aided polymer design method with the quantitative predict model, and using Bayesian optimization strategy to solve the optimization problem of finding the optimal crosslinking degree. The effectiveness of the proposed framework is illustrated through case studies of perfluoro sulfonic acid and perfluoro imide acid design.
CHEMIE INGENIEUR TECHNIK
(2023)
Article
Engineering, Chemical
Xinyuan Wu, Qilei Liu, Yujing Zhao, Lei Zhang, Jian Du
Summary: This study presents a new reaction solvent screening framework, establishing a reaction kinetic model based on frontier molecular orbital theory and using an implicit solvation model to quantify the solvent effects on reaction systems independent of transition states. By this method, high-throughput screening of reaction solvents is achieved, and the feasibility and effectiveness of the framework are demonstrated in two case studies.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Chemical
Wenlong Wang, Qilei Liu, Yachao Dong, Jian Du, Qingwei Meng, Lei Zhang
Summary: This article proposes a framework for predicting potential organic reactions using reaction templates and a 2D convolutional neural network (2D CNN) model. The traditional theory-based technologies are not efficient, so this method offers a more efficient approach. By training the 2D CNN models with 605,753 patented reactions and their generated counterparts from the USPTO 1976-2016 database, the models are able to evaluate the likelihood of molecular transformations by learning the feature differences between reactants and products. The classification accuracies of the models for non-trained reactions are 97.881% and 99.593% respectively, and challenging reactions from literature regarding selectivity are correctly predicted. In addition, a visual reaction fingerprint is introduced to provide novel insights into the model interpretability.
Article
Computer Science, Interdisciplinary Applications
Jingxing Gao, Linlin Liu, Yachao Dong, Lei Zhang, Yu Zhuang, Jian Du
Summary: This article proposes an optimization model based on stochastic programming to address the uncertainties in scheduling the multipurpose batch chemical plant. By introducing task sequence variables and new logical constraints, it tackles the issue of suboptimal or infeasible task sequence and executing time when the processing time deviates from its nominal value. Furthermore, a network-based decomposition solution strategy is presented to solve large-scale problems efficiently without sacrificing solution quality.
COMPUTERS & CHEMICAL ENGINEERING
(2022)
Article
Engineering, Chemical
Qilei Liu, Kun Tang, Lei Zhang, Jian Du, Qingwei Meng
Summary: Organic synthesis is important for converting raw materials into valuable chemicals, and computer-assisted synthetic planning plays a vital role in designing synthetic pathways. However, the evaluation of these pathways based on reaction probabilities using deep learning models often fails to consider real reaction behaviors such as reaction kinetics. This article proposes a reaction kinetics-based retrosynthesis planning framework that aims to design synthetic pathways with well-performed reaction kinetics, and introduces a method for generating initial guesses of transition states for reaction kinetic models.
Article
Engineering, Chemical
Jiaqi Meng, Chengbo Li, Jin Tao, Yi Li, Yi Tong, Yu Wang, Lei Zhang, Yachao Dong, Jian Du
Summary: This article focused on designing a model predictive control system using the RNN-LSTM model to control the corn-to-sugar process. By preprocessing and analyzing historical data, a model was constructed to control the dextrose equivalent value. The simulation study showed that the RNN-LSTM model could successfully control the target value in different situations.
Article
Engineering, Chemical
Chao Wang, Yu Zhuang, Yachao Dong, Linlin Liu, Lei Zhang, Jian Du
Summary: Incorporating preconcentration into extractive distillation processes can result in energy conservation. This study develops improved indirect extractive distillation with integrated distillation column (IIED-IDC) processes for separating ternary azeotropic systems.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Engineering, Multidisciplinary
Xinhao Che, Qilei Liu, Lei Zhang
Summary: In this paper, a universal solution for rigid receptor docking using Vina is proposed, and a user-friendly software for the entire process of molecular docking using Vina is developed. Case studies show that our docking solution can be applied to different docking scenarios to facilitate a more accurate, faster, and more convenient new drug discovery process.
RESULTS IN ENGINEERING
(2023)
