Phase behavior of sodium and potassium salts in their aqueous solutions: Experiment and computational thermodynamics
AbstractWith the rapid development of the semiconductor industry, the demand for ultraclean and high-purity electronic chemicals, especially ultrapure water as a general solvent for cleaning semiconductor chips, has increased dramatically. The distillation process is a good choice for large-scale production of ultrapure water that can be used to clean semiconductor chips, but there is a lack of basic thermodynamic theory for removing ionic impurities. In this work, the temperature and vapor –liquid phase composition of sodium and potassium salts aqueous solutions at vapor–liquid equilibrium (VLE) were investigated by e...
Source: AIChE Journal - April 8, 2024 Category: Science Authors: Hongwei Kang,
Guoxuan Li,
Zhigang Lei Tags: RESEARCH ARTICLE Source Type: research
Spin modulation of single Fe atoms with thiolate ‐poisoned Pd nanoclusters for highly efficient ammonia synthesis
This study presents a promising strategy for nitrogen-chemistry transition metal catalysts. (Source: AIChE Journal)
Source: AIChE Journal - April 8, 2024 Category: Science Authors: Bin Zhang,
Chen Yang,
Yunjiao Jia,
Guohui Nie,
Guidong Yang Tags: RESEARCH ARTICLE Source Type: research
Machine learning meets process control: Unveiling the potential of LSTMc
AbstractIn the past three decades, proportional-integral/PI-differential (PI/PID) controllers and model predictive controller (MPCs) have predominantly governed complex chemical process control. Despite their advancements, these approaches have limitations, with PI/PID controllers requiring scenario-specific tuning and MPC being computationally demanding. To tackle these issues, we introduce the long-short-term-memory (LSTM)-controller (LSTMc), a model-free, data-driven framework leveraging LSTM networks' robust time-series prediction capabilities. The LSTMc predicts subsequent manipulated inputs by evaluating state evolut...
Source: AIChE Journal - April 4, 2024 Category: Science Authors: Niranjan Sitapure,
Joseph Sang ‐Il Kwon Tags: RESEARCH ARTICLE Source Type: research
Large ‐scale computational screening of highly effective zeolites for trace PH3 capture from hydrogen
AbstractDeveloping highly efficient adsorbents to remove trace PH3 from circulating H2 is essential for electronic-grade silica production. Here, the pure PH3 adsorption and PH3/H2 separation performances of 103 all-silica zeolites under various operating conditions were simulated using grand canonical Monte Carlo simulation. Based on our well-validated force field, the optimal ranges of zeolites and the most decisive factors for pure PH3 adsorption and separation were identified by the combination of quantitative structure –activity relationship, Pearson coefficient, and adsorption density profile. Finally, the top 17 z...
Source: AIChE Journal - April 3, 2024 Category: Science Authors: Kexin Yan,
Gui Tong,
Weiqun Gao,
Bihong Li,
Weizhen Sun,
Ling Zhao Tags: RESEARCH ARTICLE Source Type: research
Establishment of light ‐dependent photo‐thermal kinetic model for methane dry reforming and performance optimization in a cavity reactor
AbstractSolar methane dry reforming (MDR) reaction is a highly promising technology for long-term energy storage due to its eco-friendly nature and high-value-added product. Numerous present works mainly focused on the photo-thermal catalysts, few of them discussed photo-thermal coupled kinetics. Therefore, this article proposed a light-dependent kinetic model for MDR. In the model, not only the effect of temperature and species concentration were included, but also the radiation was considered, which is different from the conventional kinetic model. Solar radiation is divided into thermal-effect and light-promoted-effect ...
Source: AIChE Journal - March 28, 2024 Category: Science Authors: Ji ‐Long Yao,
Zhen‐Yu Zhang,
Bo‐Yu Xu,
Ting Li,
Pan‐Wei Bai,
Wen‐Peng Liang,
Tao Xie Tags: RESEARCH ARTICLE Source Type: research
Hydrothermal synthesis of highly cross ‐linked PtZn@Silicalite‐1 structured catalysts for propane dehydrogenation
AbstractStructured catalysts coatings exhibit excellent performance on non-adiabatic gas –solid process, deriving from their enhanced heat and mass transfer properties. However, the coating catalysts prepared by traditional hydrothermal method of zeolite encapsulating noble metal are prone to spalling, especially under conditions of large flow rate and high temperature. Herein, we pre pared PtZn clusters encapsulated in silicalite-1 zeolite coating on stainless steel with high bonding strength by an improved in situ growth method. The optimized catalyst exhibited ultra-thin, uniform, continuous, and high degree of crossl...
Source: AIChE Journal - March 28, 2024 Category: Science Authors: Liming Xia,
Bofeng Zhang,
Gang Hou,
Li Wang,
Sibao Liu,
Guozhu Liu Tags: RESEARCH ARTICLE Source Type: research
Water vapor effects on attrition and elemental migration of iron ‐based oxygen carrier in chemical looping combustion
This study assesses the impact of water vapor (WV) on the attrition of red mud OC, crucial for industrial CLC deployment. Findings indicate a significant reduction in the average attrition rate, from 0.06%/h to 0.03%/h, attributed to the limitation of Fe2O3 reduction, resulting in reduced volumetric and temperature changes in the presence of WV. A developed volume-based model reveals attrition contributions in the order of chemical> mechanical>> thermal stresses, influencing OC particle surface morphology. Remarkably, the formation of the iron-oxide layer remains unaffected by WV, reducing agents (CO or H2), or su...
Source: AIChE Journal - March 28, 2024 Category: Science Authors: Neng Huang,
Ayokunle Omosebi,
Xin Gao,
Dimitrios Koumoulis,
Kunlei Liu Tags: RESEARCH ARTICLE Source Type: research
Boosting primary amines renewable tandem synthesis via defect engineering of NiCo alloy
AbstractReductive amination of biomass aldehydes is a vital process to synthesize chemical intermediates primary amine, but the selectivity is severely compromised by the self-condensation of highly reactive imine intermediates. Herein, we proposed a solution by manipulating the adsorption configuration of secondary imine via defect engineering. Specifically, a gradient reduction strategy was used to adjust the driving force of NiCo alloy crystallization, thus motivating the formation of metal vacancy clusters. The primary amine selectivity was raised from 70.9% to 95.1% with defect concentration increased from 36.1% to 42...
Source: AIChE Journal - March 28, 2024 Category: Science Authors: Yang Zhao,
Qian Wang,
Huifang Wu,
Lirong Zheng,
Zhexi Gao,
Xuanlin Guo,
Xingzhong Cao,
Dianqing Li,
Junting Feng Tags: RESEARCH ARTICLE Source Type: research
Integrated Bayesian parameter estimation with model ‐based design of experiments for dynamic processes
AbstractIntegration of Bayesian parameter estimation (BPE) with model-based design of experiments (MBDoE) aims to estimate process parameters efficiently and systematically. To achieve more efficient use of resources by iteratively selecting informative experiments based on current knowledge about the parameters, an integrated method with BPE and MBDoE is proposed in this article. A built-in Markov Chain Monte Carlo is also developed to yield not only the distribution profile of the estimated parameters but also aid in the determination of stopping criteria and the estimation of noise. Two applications of dynamic batch rea...
Source: AIChE Journal - March 28, 2024 Category: Science Authors: Xinyu Cao,
Xi Chen,
Lorenz T. Biegler Tags: RESEARCH ARTICLE Source Type: research
Experiment and microscopic analysis for the separation of isopropanol ‐water using hydrophobic deep eutectic solvents
In this study, a method for separating isopropanol from wastewater using hydrophobic deep eutectic solvents (DESs) synthesized from terpenes and capric acid was proposed. The distribution coefficient and selectivity value of isopropanol (IPA) in the solvents were determined by liquid –liquid extraction experiments, and the extraction performances of the solvents at different molar ratios and temperatures were studied. From the perspective of molecular dynamics simulations, the experimental results were verified by mechanism analysis, the contribution of hydrogen bond donors (H BDs) and hydrogen bond acceptors (HBAs) to t...
Source: AIChE Journal - March 28, 2024 Category: Science Authors: Jiuxu Ruan,
Yu Wang,
Zihao Su,
Dingchao Fan,
Mengjin Zhou,
Zeyu Zhang,
Jianguang Qi,
Yinglong Wang,
Peizhe Cui Tags: RESEARCH ARTICLE Source Type: research
Magnetic Fe ‐Ni bimetallic oxide shell nanorods containing anti‐protein polymer segments for protein purification
AbstractIn this paper, BSA surface-imprinted magnetic Fe-Ni bimetallic oxide shell nanorods (m-FeNi@MIPs@PCBMA) were prepared with the assistance of poly(3-[[2-(methacryloyloxy)ethyl]dimethylammonium] propionate (PCBMA) in connection with the surface-imprinting technique. The Fe-Ni bimetallic oxide shell layer nanorods (m-FeNi) with magnetic responsiveness simplified the separation and recovery process of adsorbed materials. The controlled introduction of PCBMA facilitated the reduction of protein non-specific adsorption. At the optimal encapsulation ratio of 1:0.75 (Wm-FeNi@MIPs: WCBMA), m-FeNi@MIPs@PCBMA could adsorb 122...
Source: AIChE Journal - March 22, 2024 Category: Science Authors: Ting Wang,
Yanting Lyu,
Mudasir Ahmad,
Baoliang Zhang Tags: RESEARCH ARTICLE Source Type: research
Issue Information ‐ Table of Contents
(Source: AIChE Journal)
Source: AIChE Journal - March 20, 2024 Category: Science Tags: ISSUE INFORMATION ‐ TABLE OF CONTENTS Source Type: research
Spaced ‐confined capsule catalysts with tunable micro‐environments for efficient CO2 conversion
AbstractCO2 as a greenhouse gas causes a series of issues, and catalytic utilization of CO2 to fuels is a favorable strategy. Herein, we report the discovery in CO2 hydrogenation reaction where C5+ yield can be evidently improved by encapsulating ZnFe2O4 inside ZSM-5, in which the micro-environments of core-shell components can be tuned. For the ZnFe2O4, the K promoter makes the FeC structure more electron deficient than the Na, which contributes to the formation of long-chain olefins. ZSM-5 with K or Ce modification presents enhanced adsorption ability of alkene, then promoting aromatization and isomerization reactions...
Source: AIChE Journal - March 18, 2024 Category: Science Authors: Hao Wu,
Lisheng Guo,
Xianbiao Wang,
Wenjie Zhou,
Fang Chen,
Da Li,
Kai Liu,
Peipei Ai,
Yuxue Wei,
Mengdie Cai,
Song Sun Tags: RESEARCH ARTICLE Source Type: research
Tailoring a MOF ‐based adsorbent with partitioned aliphatic pore spaces for efficient CH4 purification from natural gas
AbstractSeparation of CH4 from natural gas is an essential but extremely challenging process in the petrochemical industry. Here, we tailored a MOF-based adsorbent with partitioned aliphatic pore spaces through the simultaneous incorporation of the aliphatic sites and the symmetrically matched partition agent. The resulting adsorbent demonstrates exceptional adsorption capacity for C3H8 and C2H6 compared to CH4, along with remarkably competitive adsorption selectivities for C3H8/CH4 and C2H6/CH4. Breakthrough experiments further support the excellent dynamic separation efficiency of the adsorbent for the purification of CH...
Source: AIChE Journal - March 18, 2024 Category: Science Authors: Kang Wang,
Yao Jiang,
Mingming Xu,
Dongdong Zheng,
Shaojun Jia,
Peng Cui Tags: RESEARCH ARTICLE Source Type: research
Ni active sites isolated by antimony toward enhanced propyne semi ‐hydrogenation
AbstractRegulating Ni active sites toward the formation of target product is of great importance for designing high-performance cost-effective catalysts for catalytic semi-hydrogenations but remains challenging. Herein, we report the fabrication of NiSb intermetallic catalyst via structural transformation from a layered double hydroxides precursor for boosting propyne semi-hydrogenation. Systematic characterizations, including x-ray diffraction, atomic-resolution electron microscopy, and x-ray absorption spectroscopy, provide evidence for the formation ofP63/mmc NiSb intermetallic phase in the synthesized NiSb catalyst. Th...
Source: AIChE Journal - March 18, 2024 Category: Science Authors: Jiahang Xi,
Kelin Yan,
Ningchao Zhu,
Xiaohu Ge,
Qiang Yuwen,
Mingming Chen,
Hao Jiang,
Yueqiang Cao,
Xinggui Zhou,
Xuezhi Duan Tags: RESEARCH ARTICLE Source Type: research
