Article
Chemistry, Physical
Jonathan W. Zheng, William H. Green
Summary: This study presents an experiment-based aqueous ionic solvation energy dataset, IonSolv-Aq, which is 2 times larger than the commonly used 2012 Minnesota Solvation Database. The results indicate that the popular implicit solvation models COSMO-RS and SMD can be corrected for systematic errors in predicting solvation free energies of singly charged ionic solutes in water. These findings emphasize the importance of larger experimental data sets for improving solvation model parametrization and evaluating performance.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Applied
Pierre Degot, Verena Huber, Evamaria Hofmann, Maximilian Hahn, Didier Touraud, Werner Kunz
Summary: The study compares the extraction performance of two green and bio-based surfactant-free microemulsion systems and finds that SFME containing ethanol extracts curcuminoids the most effectively.
Article
Chemistry, Physical
E. Villarroel, F. Olea, C. Araya-Lopez, J. Gajardo, G. Merlet, R. Cabezas, J. Romero, E. Quijada-Maldonado
Summary: The factors that determine the extraction performance when using ionic liquids as diluents in the solvent extraction of Rhenium were studied. It was found that the extraction efficiency was lower when replacing traditional diluents with ionic liquids, mainly due to the dissociation of the ionic liquids and the poor solubility of the formed complexes in the diluent phase.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Computer Science, Interdisciplinary Applications
Christoph Gertig, Lorenz Fleitmann, Carl Hemprich, Janik Hense, Andre Bardow, Kai Leonhard
Summary: Catalysts are crucial for chemical processes to be economically feasible, and identifying appropriate catalysts is key in process design. Computational design methods like CAT-COSMO-CAMPD integrate molecular catalyst design with process optimization, enabling evaluation of candidate catalysts based on process performance. Advanced quantum chemical methods are used to predict reaction kinetics, successfully identifying catalyst molecules that maximize predicted process performance.
COMPUTERS & CHEMICAL ENGINEERING
(2021)
Article
Chemistry, Physical
Gangqiang Yu, Chengna Dai, Bin Wu, Ning Liu, Biaohua Chen, Ruinian Xu
Summary: The study proposes and investigates the chlorine drying technology using ionic liquids as absorbents from molecular to industrial level, revealing a promising absorbent [EMIM][CH3SO3] with potential for industrialization due to its lower IL amount and energy consumption.
GREEN ENERGY & ENVIRONMENT
(2021)
Article
Computer Science, Artificial Intelligence
Vu-Linh Nguyen, Mohammad Hossein Shaker, Eyke Huellermeier
Summary: Various strategies for active learning have been proposed in the machine learning literature, with uncertainty sampling being one of the most popular approaches. While traditional measures of uncertainty are probabilistic, alternative methods for capturing uncertainty in machine learning have been introduced in recent years. This paper aims to examine the usefulness of such measures for uncertainty sampling and compare their performance in active learning through an experimental study.
Article
Engineering, Chemical
Yongqiang Cheng, Bo Yang, Guoxuan Li, Kai Chen, Zhong Wei, Xin Gao, Hong Li, Zhigang Lei
Summary: This study developed a reactive distillation coupled with extractive distillation process using ionic liquids as entrainers for the transesterification of n-prop-anol and methyl acetate. By using the COSMO-RS model, a suitable entrainer, 1-ethyl-3-methylimidazolium acetate, was selected. The process performance was significantly improved due to the strong hydrogen bond between the entrainer and the components. The new process showed higher energy efficiency and lower economic cost compared to the conventional process.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Chemistry, Physical
Jan Weinreich, Dominik Lemm, Guido Falk von Rudorff, O. Anatole von Lilienfeld
Summary: This study presents a method to machine learn phase space averages, allowing the prediction of ensemble properties and solvation free energies of chemical compounds. The proposed approach bypasses the need for traditional molecular dynamics or Monte Carlo simulations, significantly accelerating exploration campaigns in the chemical compound space.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Engineering, Chemical
F. Olea, G. Merlet, C. Araya-Lopez, R. Cabezas, E. Villarroel, E. Quijada-Maldonado, J. Romero
Summary: This paper presents an experimental and theoretical study for a perstraction system to recover diluted vanillin from aqueous solutions using an organophilic and hydrophobic membrane of polydimethylsiloxane (PDMS), and three hydrophobic ionic liquids as the extractant phase. The proposed mass transfer model demonstrated that PDMS membrane and IL are the main mass transfer resistances. Among the ILs studied, [P6,6,6,14][DCA] showed higher transmembrane flux but also higher water transmembrane flux, while [omim][Tf2N] exhibited better vanillin/water selectivity.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Chemistry, Medicinal
Dongdong Zhang, Song Xia, Yingkai Zhang
Summary: In this study, a large and diverse calculated data set Frag20-Aqsol-100K of aqueous solvation free energy is built using electronic structure calculations with continuum solvent models. A novel 3D atomic feature-based GNN model is developed, and a transfer learning strategy is employed to achieve state-of-the-art prediction on the FreeSolv data set. The results indicate that integrating molecular modeling and DL provides a promising strategy for developing robust prediction models in molecular science.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Biochemistry & Molecular Biology
Aniko Udvarhelyi, Stephane Rodde, Rainer Wilcken
Summary: Conformational equilibria play a crucial role in drug design, but describing their energetics accurately can be challenging. A flexible and semi-automatic workflow called ReSCoSS, based on quantum chemistry, has been developed to identify relevant conformers and predict their equilibria in different solvent environments, improving predictions of physicochemical properties over single-conformation approaches in the COSMO-RS framework. This workflow has been widely adopted in drug discovery and development, establishing quantum chemistry methods as a strategic pillar in ligand discovery.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
(2021)
Article
Thermodynamics
Francisco Carlos Paes, Romain Privat, Jean-Noel Jaubert, Baptiste Sirjean
Summary: The computation of solvation energies is widely used in various fields and requires accurate prediction, temperature dependency consideration, and fast and robust thermodynamic models. This study compared different models for solvation energy calculation and found that all models can provide accurate predictions for simple mixtures without hydrogen bonding. For complex mixtures, COSMO-RS and the PSRK model showed the best performance.
FLUID PHASE EQUILIBRIA
(2022)
Article
Chemistry, Physical
Taoyu Niu, Xibing He, Fengyang Han, Luxuan Wang, Junmei Wang
Summary: Accurately predicting solvation free energy is crucial for predicting protein-ligand binding free energy, and the partition coefficient can be derived directly from transfer free energies. This study applied the PB-SA approach to predict the toluene/water transfer free energy and partition coefficient, achieving high predictive accuracy in the SAMPL9 blind prediction challenge.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Analytical
Abdulmajid Murad, Frank Alexander Kraemer, Kerstin Bach, Gavin Taylor
Summary: This study applies state-of-the-art techniques of uncertainty quantification in data-driven air quality forecasts, finding that Bayesian neural networks provide a more reliable uncertainty estimate but can be challenging to implement and scale. Other scalable methods, such as deep ensemble, Monte Carlo dropout, and stochastic weight averaging-Gaussian (SWAG), can perform well if applied correctly but with different tradeoffs and slight variations in performance metrics. The results demonstrate the practical impact of uncertainty estimation and highlight the suitability of probabilistic models for informed decision-making.
Article
Chemistry, Physical
Oscar Nordness, Pratik Kelkar, Yuanyuan Lyu, Michael Baldea, Mark A. Stadtherr, Joan F. Brennecke
Summary: This study introduces an SVR machine learning framework for predicting properties of imidazolium ionic liquids by extracting universal features from COSMO-RS sigma profiles. After training and testing the model, it shows the ability to predict viscosity, conductivity, and density of unobserved ILs using the selected features. The performance of the model is compared with different kernels through cross-validation to ensure unbiased results.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Thermodynamics
Jinhu Liang, Ruining He, Shashank S. Nagaraja, A. Abd El-Sabor Mohamed, Haitao Lu, Yousef M. Almarzooq, Xiaorui Dong, Olivier Mathieu, William H. Green, Eric L. Petersen, S. Mani Sarathy, Henry J. Curran
Summary: This study investigates the combustion characteristics of 2,3-dimethyl-2-butene (TME) and develops a detailed chemical kinetic model to describe its combustion. Measurements of ignition delay times and laminar flame speeds were conducted, and two kinetic mechanisms were constructed for simulating the experimental results.
COMBUSTION AND FLAME
(2023)
Article
Engineering, Chemical
Hamed Mohamadzadeh Shirazi, Arezoo Ghanbari, Florence Vermeire, Marie-Francoise Reyniers, Kevin M. Van Geem
Summary: This study compared the coking tendencies of recently developed alloys to a conventional material at a higher temperature. The results showed that aluminum-containing alloys exhibited less coke formation and better stability against aging compared to non-aluminum-containing alloys. The protective oxide surface layer of the aluminum-containing alloys remained durable and showed no signs of carburization even at high temperatures. In contrast, the conventional alloy exhibited the highest coking rate and carburization.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Analytical
Liang Li, Florence H. Vermeire, Ruben Van de Vijver, Marlies Wouters, Wout Boerjan, Kevin M. Van Geem
Summary: The fast pyrolysis of transgenic biomass has the potential to produce high-value chemicals, which is crucial for the economic viability of biorefineries. Our study shows that downregulation of CAD1 in transgenic poplars leads to changes in lignin structure, resulting in increased yield of aromatics with C-O groups and decreased yield of aromatics with alkyl side-chains during pyrolysis.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2023)
Article
Chemistry, Analytical
Gust Popelier, Florence Vermeire, Marko Djokic, Ruben De Bruycker, Maarten Sabbe, Kevin M. Van Geem
Summary: Biodiesel can be utilized as an alternative or blend for conventional steam cracking feedstocks in the chemical industry to produce clean platform chemicals. Understanding the decomposition chemistry of biodiesel is crucial for its combustion, aging, and potential as a base chemical source. This study evaluated the impact of structural differences in three methyl esters on their decomposition chemistry and product composition. A new kinetic model was developed using the Genesys tool to analyze the pyrolysis of different methyl esters.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2023)
Article
Chemistry, Medicinal
Esther Heid, Charles J. McGill, Florence H. Vermeire, William H. Green
Summary: Characterizing uncertainty in machine learning models has gained interest recently for machine learning reliability, robustness, safety, and active learning. The total uncertainty is separated into contributions from data noise (aleatoric) and model shortcomings (epistemic), further dividing epistemic uncertainty into model bias and variance contributions. The influence of noise, model bias, and model variance in chemical property predictions is systematically addressed, revealing important trends in model performance associated with various factors such as noise level, data set size, model architecture, and ensemble size.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Xiaorui Dong, Gianmaria Pio, Farhan Arafin, Andrew Laich, Jessica Baker, Erik Ninnemann, Subith S. Vasu, William H. Green
Summary: This study created detailed oxidation mechanisms for the four isomers of butyl acetate (normal-, sec-, tert-, and iso-butyl acetate) at different temperatures and pressures. The majority of the butyl acetates were found to decompose into acetic acid and relevant butenes at elevated temperatures, making their ignition behaviors similar to butenes. The developed predictive models for biofuel chemistry were validated by comparing them with experimental data.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Computer Science, Interdisciplinary Applications
Min Wu, Ulderico Di Caprio, Furkan Elmaz, Florence Vermeire, Bert Metten, Olivier Van Der Ha, Dries De Clercq, Siegfried Mercelis, Peter Hellinckx, Leen Braeken, M. Enis Leblebici
Summary: This paper introduces a Swarm Intelligence-based Modeling and Optimization (SI-M/O) algorithm to address the challenges of unknown reactions and limited data in the chemical industry. The algorithm combines swarm intelligence with chemical process fundamentals, enabling it to effectively navigate complex chemical environments. By integrating first-principle knowledge of chemical reactions and thermodynamics, SI-M/O not only finds optimal solutions, but also considers chemical feasibility and physical constraints.
COMPUTERS & CHEMICAL ENGINEERING
(2023)
Review
Energy & Fuels
Sayandeep Biswas, Kariana Moreno Sader, William H. H. Green
Summary: The alternative concept of onboard hydrogen release shows promise in decarbonizing long-haul trucking, achieving cost parity with diesel and reducing greenhouse gas emissions. However, further research and development are needed to optimize the efficiency and integration of core components.
Article
Engineering, Chemical
Hao-Wei Pang, Michael Forsuelo, Xiaorui Dong, Ryan E. Hawtof, Duminda S. Ranasinghe, William H. Green
Summary: Polymer fouling is a common yet unresolved issue in the separation process downstream of a steam cracker, and a mechanistic understanding is needed to mitigate it. This study introduces a multiphase chemical kinetic model to predict the growth rate of polymer film in an industrial debutanizer distillation column. The model incorporates thousands of chemical reactions, hundreds of species in vapor-liquid equilibria, transport between phases, and flows between trays, which significantly influence fouling rate. The model is validated using experimental measurements, clarifying the mechanistic details of the fouling process and discussing challenges in predicting polymer fouling in industrial units.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Medicinal
Sayandeep Biswas, Yunsie Chung, Josephine Ramirez, Haoyang Wu, William H. H. Green
Summary: This study developed a machine learning model that can predict critical properties and acentric factors of chemical compounds based on their SMILES representation, replacing expensive and time-consuming experiments. The model uses D-MPNN and graph attention network architectures, and incorporates additional atomic and molecular features, multitask training, and pretraining to optimize performance. It achieves state-of-the-art accuracies on both random and scaffold splits, and the dataset of critical properties and acentric factors is now publicly available along with the source code.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Flemming Holtorf, William H. Green
Summary: This paper examines the accuracy and convergence properties of the chemically significant eigenvalues method and its related dominant subspace truncation method in the energy-grained master equation. It proposes a viable alternative method for cases where the aforementioned methods may fall short.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yunsie Chung, William H. Green
Summary: This study assesses the accuracies of various quantum chemical and COSMO-RS levels of theory for the predictions of liquid phase rate constants and kinetic solvent effects. The results show that the omegaB97XD/def2-TZVP level of theory combined with the COSMO-RS method at the BP-TZVP level achieves the best performance.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Engineering, Chemical
Hao-Wei Pang, Michael Forsuelo, Xiaorui Dong, Ryan E. Hawtof, Duminda S. Ranasinghe, William H. Green
Summary: Polymer fouling is a common problem in the separation train downstream of a steam cracker, and a mechanistic understanding of this process is crucial for mitigation. In this study, a multiphase chemical kinetic model was developed to predict the polymer film growth rate in an industrial debutanizer distillation column. The model incorporates thousands of chemical reactions, vapor-liquid equilibria, and phase transport, all of which significantly affect fouling rate. The model was validated using experimental measurements, and the mechanistic details of the fouling process were elucidated, highlighting the challenges in accurately predicting polymer fouling in industrial units.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Automation & Control Systems
Michiel Busschaert, Florence H. Vermeire, Steffen Waldherr
Summary: For more than two decades, Flux Balance Analysis (FBA) has been successfully used to predict growth rates and intracellular reaction rates in microbiological metabolism. However, the analysis often overlooks the segregation or heterogeneity between different cells. In this study, an extended FBA method is proposed to model cell size distributions in balanced growth conditions. The mathematical description of balanced growth in terms of cell mass distribution, quantified by the Number Density Function (NDF), is presented.
IEEE CONTROL SYSTEMS LETTERS
(2023)
Article
Chemistry, Physical
Jonathan W. Zheng, William H. Green
Summary: This study presents an experiment-based aqueous ionic solvation energy dataset, IonSolv-Aq, which is 2 times larger than the commonly used 2012 Minnesota Solvation Database. The results indicate that the popular implicit solvation models COSMO-RS and SMD can be corrected for systematic errors in predicting solvation free energies of singly charged ionic solutes in water. These findings emphasize the importance of larger experimental data sets for improving solvation model parametrization and evaluating performance.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Engineering, Environmental
Xinping Zhang, Yuxin Guo, Xiaoyang Liu, Shun-Yu Wu, Ya-Xuan Zhu, Shao-Zhe Wang, Qiu-Yi Duan, Ke-Fei Xu, Zi-Heng Li, Xiao-Yu Zhu, Guang-Yu Pan, Fu-Gen Wu
Summary: This study develops a nanotrigger HCFT for simultaneous photodynamic therapy and light-triggered ferroptosis therapy. The nanotrigger can relieve tumor hypoxia, induce enhanced photodynamic reaction, and facilitate the continuation of Fenton reaction, ultimately leading to lethal ferroptosis in tumor cells.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Olumide Bolarinwa Ayodele, Toyin Daniel Shittu, Olayinka S. Togunwa, Dan Yu, Zhen-Yu Tian
Summary: This study focused on the semihydrogenation of acetylene in an ethylene-rich stream using two alloyed Pt catalysts PtCu and PtCo. The PtCu catalyst showed higher activity and ethylene yield compared to PtCo due to its higher unoccupied Pt d-orbital density. This indicates that alloying Pt with Cu is more promising for industrial relevant SHA catalyst.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Guowei Chen, Wen-Cheng Chen, Yaozu Su, Ruicheng Wang, Jia-Ming Jin, Hui Liang, Bingxue Tan, Dehua Hu, Shaomin Ji, Hao-Li Zhang, Yanping Huo, Yuguang Ma
Summary: This study proposes an intramolecular dual-locking design for organic luminescent materials, achieving high luminescence efficiency and performance for deep-blue organic light-emitting diodes. The material also exhibits unique mechanochromic luminescence behavior and strong fatigue resistance.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Joren van Stee, Gregory Hermans, Jinu Joseph John, Koen Binnemans, Tom Van Gerven
Summary: This work presents a continuous solvent extraction method for the separation of cobalt and nickel in a millifluidic system using Cyphos IL 101 (C101) as the extractant. The optimal conditions for extraction performance and solvent properties were determined by investigating the effects of channel length, flow rate, and temperature. The performance of a developed manifold structure was compared to a single-channel system, and excellent separation results were achieved. The continuous separation process using the manifold structure resulted in high purity cobalt and nickel products.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Yan Xu, Jingai Jiang, Xinyi Lv, Hui Li, Dongliang Yang, Wenjun Wang, Yanling Hu, Longcai Liu, Xiaochen Dong, Yu Cai
Summary: A programmed gas release nanoparticle was developed to address the challenges in treating diabetic infected wounds. It effectively removes drug-resistant pathogens and remodels the wound microenvironment using NO and H2S. The nanoparticle can eliminate bacteria and promote wound healing through antibacterial and anti-inflammatory effects.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Tong Xia, Zhilin Xi, Lianquan Suo, Chen Wang
Summary: This study investigated a highly efficient coal dust suppressant with low initial viscosity and high adhesion-solidification properties. The results demonstrated that the dust suppressant formed a network of multiple hydrogen bonding cross-linking and achieved effective adhesion and solidification of coal dust through various chemical reactions.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Jinzhi Cai, Zhenshan Li
Summary: A density functional theory-based rate equation was developed to predict the gas-solid reaction kinetics of CaO carbonation with CO2 in calcium looping. The negative activation energy of CaO carbonation close to equilibrium was accurately predicted through experimental validation.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Jianxiong Chen, Fuhao Ren, Ningning Yin, Jie Mao
Summary: This study presents an economically efficient and easily implementable surface modification approach to enhance the high-temperature electrical insulation and energy storage performance of polymer dielectrics. The self-assembly of high-insulation-performance boron nitride nanosheets (BNNS) on the film surface through electrostatic interactions effectively impedes charge injection from electrodes while promoting charge dissipation and heat transfer.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Zijian Li, Zhaohui Yang, Shao Wang, Hongxia Luo, Zhimin Xue, Zhenghui Liu, Tiancheng Mu
Summary: This study reports a strategy for upgrading polyester plastics into value-added chemicals using electrocatalytic methods. By inducing the targeted transfer of *OH species, polyethylene terephthalate was successfully upgraded into potassium diformate with high purity. This work not only develops an excellent electrocatalyst, but also provides guidance for the design of medium entropy metal oxides.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Navneet Singh Shekhawat, Surendra Kumar Patra, Ashok Kumar Patra, Bamaprasad Bag
Summary: This study primarily focuses on developing a sulphur dyeing process at room temperature using bacterial Lysate, which is environmentally friendly, energy and cost effective, and sustainable. The process shows promising improvements in dye uptake and fastness properties.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Dengjia Shen, Hongyang Ma, Madani Khan, Benjamin S. Hsiao
Summary: This study developed cationic PVC nanofibrous membranes with high filtration and adsorption capability for the removal of bacteria and hexavalent chromium ions from wastewater. The membranes demonstrated remarkable performance in terms of filtration efficiency and maximum adsorption capacity. Additionally, modified nanofibrous membranes were produced using recycled materials and showed excellent retention rates in dynamic adsorption processes.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Xiaoyan Wang, Zhikun Wang, Ben Jia, Chunling Li, Shuangqing Sun, Songqing Hu
Summary: Inspired by photosystem II, self-supported Fe-doped NiCoP nanowire arrays modified with carboxylate were constructed to boost industrial-level overall water splitting by employing the concerted proton-coupled electron transfer mechanism. The introduction of Fe and carboxyl ligand led to improved catalytic activity for HER and OER, and NCFCP@NF exhibited long-term durability for overall water splitting.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Pengyao Yu, Ge Yang, Yongming Chai, Lubomira Tosheva, Chunzheng Wang, Heqing Jiang, Chenguang Liu, Hailing Guo
Summary: Thin LTA zeolite membranes were prepared through secondary growth of nano LTA seeds in a highly reactive gel, resulting in membranes with superior permeability and selectivity in gas separation applications.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Baiqin Zhou, Huiping Li, Ziyu Wang, Hui Huang, Yujun Wang, Ruichun Yang, Ranran Huo, Xiaoyan Xu, Ting Zhou, Xiaochen Dong
Summary: The use of machine learning to predict the performance of specific adsorbents in phosphate adsorption shows great promise in saving time and revealing underlying mechanisms. However, the small size of the dataset and insufficient detailed information limits the model training process and the accuracy of results. To address this, the study employs a fuzzing strategy that replaces detailed numeric information with descriptive text messages on the physiochemical properties of adsorbents. This strategy allows the recovery of discarded samples with limited information, leading to accurate prediction of adsorption amount, capacity, and kinetics. The study also finds that phosphate uptake by adsorbents is generally through physisorption, with some involvement of chemisorption. The framework established in this study provides a practical approach for quickly predicting phosphate adsorption performance in urgent scenarios, using easily accessible information.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Paula Alejandra Lamprea Pineda, Joren Bruneel, Kristof Demeestere, Lisa Deraedt, Tex Goetschalckx, Herman Van Langenhove, Christophe Walgraeve
Summary: This study evaluates the use of four esterified fatty acids and three vegetable oils as absorption liquids for hydrophobic VOCs. The experimental results show that isopropyl myristate is the most efficient liquid for absorbing the target VOCs.
CHEMICAL ENGINEERING JOURNAL
(2024)