Enhancing sulfur resistance of oxides in carbon monoxide oxidation by a high ‐entropy‐stabilized strategy
AbstractIndustrial chemical processes require sulfur-resistant catalysts, which reduce catalyst replacement costs and simplify process operations. Herein, a high-entropy-stabilized strategy was put forward for sulfur-resistant catalysis. A spinel high entropy (Zn0.2Mg0.2Cu0.2Mn0.2Co0.2Al2O4) was introduced by ball milling process with aluminum isopropoxide as the main precursor. Zn0.2Mg0.2Cu0.2Mn0.2Co0.2Al2O4 possessed a high surface area of 171.2 m2 g−1, higher than typical high-entropy oxides (HEOs). The high-entropy spinel catalyst exhibited better SO2-resistance performance in the oxidation of carbon monoxide, b...
Source: AIChE Journal - May 8, 2024 Category: Science Authors: Shengyu Du,
Pengfei Zhang Tags: RESEARCH ARTICLE Source Type: research
Modeling self ‐diffusion coefficients of ionic liquids using ePC‐SAFT and FVT combined with Einstein relation
This study indicates the ePC-SAFT-FVT-E model, employing viscosity-derived parameters and three universal parameters, reliably predicts SDCs of ILs in wide temperature and pressure ranges. (Source: AIChE Journal)
Source: AIChE Journal - May 7, 2024 Category: Science Authors: Zhida Zuo,
Xiaohua Lu,
Xiaoyan Ji Tags: RESEARCH ARTICLE Source Type: research
Steering benzyl alcohol electrooxidation coupled with hydrogen evolution via hetero ‐interface construction
AbstractIt is still a challenge to develop electrocatalyst for the efficient adsorption and conversion of organic molecule in aqueous media. Herein, a hetero-interface structure based on CuO@Ni(OH)2 is rationally designed to enhance the performance of benzyl alcohol oxidation to benzoic acid. A high Faradaic efficiency of 99% and the yield of 3.09 mmol cm−2 h−1 are achieved at 1.70 V versus reversible hydrogen electrode, outperforming the previously reported electrocatalysts. Furthermore, a membrane-free flow electrolyzer was assembled based on CuO@Ni(OH)2 hetero-interface, exhibiting a much high yielding of ...
Source: AIChE Journal - May 4, 2024 Category: Science Authors: Xin Du,
Wenfu Xie,
Yanfei Wang,
Hao Li,
Jinze Li,
Yang Li,
Yuke Song,
Zhenhua Li,
Jin Yong Lee,
Mingfei Shao Tags: RESEARCH ARTICLE Source Type: research
Sheared settling in viscoelastic shear ‐thinning fluids: Empirical studies and model development
AbstractThe hydrotransport of settling particles using laminar flow as opposed to the more energy- and water-intensive turbulent flow has remained a tentative option for industries due to the complexity in characterizing particle settling dynamics in opaque non-Newtonian fluids under sheared conditions. To provide insight into this unknown physics, this study focused on viscoelastic shear-thinning fluids and developed a semi-empirical model to characterize the batch-settling dynamics of dilute suspensions (<5 vol% solids concentration) experiencing a shear field. These suspensions consisted of spherical glass micropa...
Source: AIChE Journal - May 1, 2024 Category: Science Authors: Chukwunonso Chinedu Anyaoku,
Sati Bhattacharya,
Rajarathinam Parthasarathy Tags: RESEARCH ARTICLE Source Type: research
Non ‐coalescence of nonidentical droplets in oil under a DC electric field
AbstractExcessive electric field strength causes the droplets to contact but not coalesce, severely deteriorating the oil –water separation efficiency. The investigation of the non-coalescence of nonidentical droplets in oil under a DC electric field is conducted using high-speed photography. The effects of droplet volume ratio and interfacial tension ratio on the characteristics and critical parameters for droplet n on-coalescence are systematically explored. The results show the critical electrocapillary number for the non-coalescence of nonidentical droplets and critical contact cone angle decreases as the volume sum ...
Source: AIChE Journal - April 26, 2024 Category: Science Authors: Xin Huang,
Mindan Chen,
Yunyun Huang,
Xiaoming Luo,
Lin Teng,
Longqiang Xiao,
Jiaqing Li Tags: RESEARCH ARTICLE Source Type: research
An efficient polar cubic equation of state for predictive modeling of phase behavior and critical phenomena of mixtures
AbstractA polar cubic equation of state (EOS) is developed by incorporating the dipolar theory of Jog and Chapman into the Soave-Redlich-Kwong (SRK) EOS. We propose simplifying assumptions in the dipolar term of Jog and Chapman to reduce the double and triple sums in the theory to single sums. The simplified version of the dipolar theory can significantly improve computational speed and can be used with either Cubic EOS or SAFT-based EOS. The proposed model, which we call Simplified Polar SRK (SP-SRK), is parametrized in a similar fashion to classical cubic EOS to exactly reproduce Tci,Pci, ωi$$ {T}_{ci},{P}_{ci},{\omega}...
Source: AIChE Journal - April 24, 2024 Category: Science Authors: Mohammed I. L. Abutaqiya,
Bennett D. Marshall Tags: RESEARCH ARTICLE Source Type: research
Design and operation of modular biorefinery supply chain under uncertainty using generalized Benders decomposition
AbstractBiomass supply chain performance is heavily affected by uncertainties stemming from supply, demand, or unexpected disruptions. Unlike petrochemical plants that use crude oil, biorefineries often have to deal with the uneven spatial-temporal distribution of feedstock supply. The modular production strategy provides more flexibility in chemical manufacturing by allowing fast capacity expansion and unit movement. However, modeling and optimizing modular biomass supply chain under uncertainties becomes challenging due to high dimensionality and the existence of discrete decisions. This work optimizes the multiperiod bi...
Source: AIChE Journal - April 23, 2024 Category: Science Authors: Yuqing Luo,
Marianthi Ierapetritou Tags: RESEARCH ARTICLE Source Type: research
Adsorption weakening mechanism and regulation strategy of aluminum ‐based lithium adsorbents in carbonate‐style brines
AbstractAn efficient adsorption-strengthening regulation was developed for aluminum-based lithium adsorbents (Li/Al-LDHs) in carbonate-type salt lakes based on reasons for adsorption performance degradation. It was confirmed by adsorption –desorption experiments and density functional theory (DFT) that CO32 − in brines preferentially entered Li/Al-LDH interlayers with a tighter binding energy to the laminates, resulting in the decreasing sharply cyclic re-adsorption capacity. Intercalated CO32 − was effectively removed by high concentration of Cl− to enhance Li+ re-adsorption, and X-ray absorption spectroscopy (XAS...
Source: AIChE Journal - April 19, 2024 Category: Science Authors: Jun Chen,
Jiaqi Jin,
Jianguo Yu,
Sen Lin Tags: RESEARCH ARTICLE Source Type: research
An environmental corrected descriptor based on d ‐orbital spin states for atomically dispersed dual‐metal catalysts
AbstractAtomically dispersed dual-metal sites catalysts, also named as dual-atom catalysts, have become a frontier, since they combine the merits of homogeneous and heterogeneous catalysts to satisfy the demands for critical catalytic reactions in green energy industrial equipment. However, the absence of further understanding for the evolution of catalyst structures in reaction environments results in a significant gap between the theoretical and experimental. Here, we provide a model to understand the evolution of the active configuration in acidic oxygen reduction and evolution reactions and propose an environmental cor...
Source: AIChE Journal - April 18, 2024 Category: Science Authors: Linkai Han,
Wenhao Qiu,
Zhonghua Xiang Tags: RESEARCH ARTICLE Source Type: research
Efficient electrolysis of CO2 capture solution to syngas over Ni ‐N‐C catalyst
AbstractCarbon dioxide (CO2) electrolysis is an important process for storing excess renewable electricity. However, this process is commonly carried out in a high-purity-CO2 environment. Here, we conduct a systematic investigation into the operational performance of CO2 capture solutions for producing syngas. Using Ni-N-C electrocatalysts, by reducing the thickness of the catalytic layer and accelerating the mass transport, we achieve 58.6% CO Faradaic efficiency at a current density of 100 mA cm−2 and a full cell voltage of 3.67 V. Efficient syngas (MolH2/MolCO = 1–4) production has achieved at a wide ran...
Source: AIChE Journal - April 17, 2024 Category: Science Authors: Xuedi Sheng,
Wangxin Ge,
Lei Dong,
Hongliang Jiang,
Chunzhong Li Tags: RESEARCH ARTICLE Source Type: research
Direct biosynthesis of massive intracellular CdSe QDS across entire S. oneidensis MR ‐1 for photosynthesis of hydrogen
AbstractIntracellular biosynthesis of massive quantum dots inside bacteria remains a grand challenge, with such a technology unsatisfactory due to the high toxicity of metal ions to the cell and the ultralow yield of quantum dots. Herein, agshA-overexpressedShewanella oneidensis MR-1 strain was constructed with the ability to effectively detoxify SeO32 − species, rendering the formation of substantial CdSe quantum dots across the entire cell entity. As such, the photoexcited electrons generated from the entire bacterium entity led to promoted electron mobilization efficiency and photoelectron-involved cellular energy met...
Source: AIChE Journal - April 17, 2024 Category: Science Authors: Xiaofeng Yi,
Shurui Liu,
Yixin Li,
Qingliu Luo,
Qingbiao Li,
Dong Xia,
Yuanpeng Wang Tags: RESEARCH ARTICLE Source Type: research
An auto ‐configurable machine learning framework to optimize and predict catalysts for CO2 to light olefins process
This study proposed an auto-configurable machine learning framework based on the differential evolution algorithm (AutoML-DE) driven by hybrid data for the screening and discovery of promising CO2 to light olefins (CO2TLO) catalysts candidates. The hybrid dataset comprises 532 experimental data from the literature and 296 simulation data. Results show that the AutoML-DE model with extreme gradient boosting algorithms demonstrated superior performance for predicting the conversion ratio of CO2 and selectivity of light olefins (averageR2 > 0.86). After identifying the input feature with the most significant impact on...
Source: AIChE Journal - April 17, 2024 Category: Science Authors: Qingchun Yang,
Yingjie Fan,
Dongwen Rong,
Ruijie Bao,
Dawei Zhang Tags: RESEARCH ARTICLE Source Type: research
Ionic liquid for simultaneous desulfurization and dehydration of flue gas: Data ‐driven thermodynamics and mechanisms
AbstractA process of simultaneous desulfurization and dehydration of flue gas with ionic liquid was explored. The selection of ionic liquid was completed based on COSMO-SAC model. Random forest (RF) and one-dimensional convolutional neural network were trained for the prediction of CO2 and SO2 solubility. A feature selection method is designed to remove verbose descriptors. The feature importance was analyzed by SHAP analysis. Quantum chemistry calculation and molecular dynamics (MD) simulation were used to investigate the type and position of intermolecular forces. The results show that theR2 coefficients of the two predi...
Source: AIChE Journal - April 17, 2024 Category: Science Authors: Fei Zhao,
Qinghua Liu,
Minghao Song,
Hongwei Kang,
Shuqing Liu,
Yongqiang Cheng,
Zhigang Lei Tags: RESEARCH ARTICLE Source Type: research
Issue Information ‐ Table of Contents
(Source: AIChE Journal)
Source: AIChE Journal - April 15, 2024 Category: Science Tags: ISSUE INFORMATION ‐ TABLE OF CONTENTS Source Type: research
Insights into reaction –diffusion behaviors of acetylene selective hydrogenation on pellet catalysts
AbstractIn this work, a particle-resolved computational fluid dynamics model of the acetylene hydrogenation process is developed to investigate the effects of catalyst particle structures on the reaction –diffusion behaviors aiming to improve selectivity toward target ethylene. The effects of packing structures on mass and heat transfer are explored by employing particles with varying shapes, wall thicknesses, and external diameters. The simulation results reveal that decreasing diffusion paths an d elevating reactor bed temperature will enhance ethylene selectivity, and cylinder and Raschig ring packing structures exhib...
Source: AIChE Journal - April 13, 2024 Category: Science Authors: Yao Shi,
Yanan Sui,
Yueqiang Cao,
Xiaohu Ge,
Xiangkun Liu,
Hongyu Li,
Wenyao Chen,
Gang Qian,
Xinggui Zhou,
Xuezhi Duan Tags: RESEARCH ARTICLE Source Type: research
