Discovery of anion ‐pillared metal–organic frameworks for efficient SO2/CO2 separation via computational screening
AbstractAdsorptive removal of SO2 from its low-concentrated gas mixtures is significant to the health and environment. However, the on-demand discovery of such adsorbents remains a great challenge. Herein, a high-throughput computational screening for SO2/CO2 separation is performed in an anion-pillared metal –organic framework (MOF) database. As a proof-of-concept, SIFSIX-7-Cu, one of the computationally top-ranked MOFs, is identified and experimentally synthesized for the verification. The high SO2 uptake (14.7 mmol g−1), IAST selectivity (120 for a mixture of 0.2/99.8 molar ratio), and excellent balance between...
Source: AIChE Journal - January 4, 2024 Category: Science Authors: Jiahao Ren,
Wenjiang Zeng,
Yunpan Ying,
Dahuan Liu,
Qingyuan Yang Tags: RESEARCH ARTICLE Source Type: research
Accounting for costs in attainable ‐region‐based reactor–separation network synthesis: Models, tradeoffs, and insights
AbstractIn reaction engineering, the attainable region defines the set of all possible states attainable in the outlet stream of any steady-state reactor network, given specified feed and reaction kinetics. Costs in approaches that aim to determine the attainable region are often neglected, resulting in targets that require expensive processes. In this work, we propose modeling methods that allow us to account for costs in reactor –separation synthesis while accurately identifying the attainable region. Our goal is to holistically analyze cost trade-offs within the attainable region as well as provide a method to obtain ...
Source: AIChE Journal - January 4, 2024 Category: Science Authors: Arthur E. Pastore de Lima,
Joonjae Ryu,
Christos T. Maravelias Tags: RESEARCH ARTICLE Source Type: research
Discovery of anion ‐pillared metal–organic frameworks for efficient SO2/CO2 separation via computational screening
AbstractAdsorptive removal of SO2 from its low-concentrated gas mixtures is significant to the health and environment. However, the on-demand discovery of such adsorbents remains a great challenge. Herein, a high-throughput computational screening for SO2/CO2 separation is performed in an anion-pillared metal –organic framework (MOF) database. As a proof-of-concept, SIFSIX-7-Cu, one of the computationally top-ranked MOFs, is identified and experimentally synthesized for the verification. The high SO2 uptake (14.7 mmol g−1), IAST selectivity (120 for a mixture of 0.2/99.8 molar ratio), and excellent balance between...
Source: AIChE Journal - January 4, 2024 Category: Science Authors: Jiahao Ren,
Wenjiang Zeng,
Yunpan Ying,
Dahuan Liu,
Qingyuan Yang Tags: RESEARCH ARTICLE Source Type: research
Numerical simulation of jet break ‐up using the local front reconstruction method
AbstractPrimary break-up of liquid jets is often encountered in industrial processes and is scientifically challenging due to its complexity. An accurate description of the break-up length and droplet sizes is critical for controlling the jet dynamics and hence the process performance. Despite the extensive research performed on jet break-up, the existing correlations are not universally applicable to all encountered flow conditions. In this article, we perform Direct Numerical Simulation of a cylindrical liquid jet using the Local Front Reconstruction Method (LFRM) to track the liquid-gas interface. Experiments are also c...
Source: AIChE Journal - January 4, 2024 Category: Science Authors: Cristina Garc ía Llamas,
Vivekanand V. Swami,
Koen K. A. Jennekens,
Kay A. Buist,
J. A. M. (Hans) Kuipers,
Maike W. Baltussen Tags: RESEARCH ARTICLE Source Type: research
Hydrodynamics in a randomly packed bed of spheres: A comparison between PR ‐CFD simulations and MRI experiments
AbstractMultitubular reactors are commonly used in industry for processes involving highly exothermic chemical reactions. This reactor type consists of individual tubes, with a small diameter compared to the particle size. These slender beds facilitate heat management, but also give rise to flow maldistribution, which decreases the reactor efficiency. The aim of this article is to validate particle-resolved simulations using Magnetic Resonance Imaging experiments while focusing on the flow maldistribution. The packing structure used in the simulations is reconstructed from the experimental images to facilitate a one-to-one...
Source: AIChE Journal - January 4, 2024 Category: Science Authors: Amirhossein Eghbalmanesh,
Noah Romijn,
Maike W. Baltussen,
E. A. J. F. (Frank) Peters,
Kay A. Buist,
J. A. M. Kuipers Tags: RESEARCH ARTICLE Source Type: research
Measurement of droplet coalescence in a mixing tank
In this study, a method was firstly developed to directly measure the droplet coalescence frequency in turbulent flow field by using a specially designed mixing tank and a high-speed camera. The effects of the rotating speed and holdup fraction on the droplet coalescence frequency were quantitatively investigated. The increasing of rotation speed promotes first and then inhibits the coalescence, while the holdup fraction has little influence on the coalescence frequency function. The droplet collision frequency was also counted and the coalescence efficiency was calculated. The models in the literature were tested with our...
Source: AIChE Journal - December 30, 2023 Category: Science Authors: Yubin Cai,
Zhongshu Yang,
Yijing Jin,
Shan Jing,
Wenjie Lan,
Shaowei Li Tags: RESEARCH ARTICLE Source Type: research
In situ DRIFTS examining the impact of indium doping on activity of CuIn/ZrO2 catalyst for CO2 hydrogenation to methanol
We describe the synthesis of CuIn/ZrO2 catalysts via a facile mechanochemical synthesis method. In doping was demonstrated to promote the formation of strong Cu –In2O3 interactions and increase the number of Cu+ sites. The CuIn0.05/ZrO2 catalyst shows relatively high selectivity and space –time yield of methanol (~50% and ~1.25 gCH3OHgCu−1h−1$$ {g}_{{\mathrm{CH}}_3\mathrm{OH}}{{g_{\mathrm{Cu}}}^{-}}^1\;{h}^{-1} $$, respectively) at 300°C and 5 MPa, outperforming those of the Cu/ZrO2 catalyst (~25% and ~1.12 gCH3OHgCu −1h−1$$ {g}_{{\mathrm{CH}}_3\mathrm{OH}}{{g_{\mathrm{Cu}}}^{-}}^1\;{h}^{-1} $$, respectively...
Source: AIChE Journal - December 29, 2023 Category: Science Authors: Jiawei Chen,
Bohong Wu,
Yan Shao,
Hongwei Guo,
Huanhao Chen Tags: RESEARCH ARTICLE Source Type: research
Boosting CO2 electroreduction to HCOOH at high current density through tuning the electronic metal ‐support interaction
AbstractElectrocatalytic CO2 reduction (CO2ER) to valuable chemicals, for example, HCOOH have received widespread attention, which still suffers from moderate Faradaic efficiency with low current regarding the wide industrial application of HCOOH. Herein, we employed a strategy of modifying electronic metal-support interaction (EMSI) by fabricating Bi nanoparticles supported Ni-modified Bi2O2CO3 (Bi/Ni-BOC) heterostructure. The obtained Bi/Ni-BOC exhibited high formate Faradic efficiency (FEHCOOH) of 97% at −2.1 V (vs. Ag/AgCl) and above 90% within broad potential range (−1.7 to −2.2 V) in flow cell with superior...
Source: AIChE Journal - December 29, 2023 Category: Science Authors: Chenjun Ning,
Zhaohui Wu,
Sha Bai,
Jing Ren,
Shaoquan Li,
Wenbo Xiong,
Lirong Zheng,
Jianwei Zheng,
Yu ‐Fei Song,
Yufei Zhao Tags: RESEARCH ARTICLE Source Type: research
De novo assembly of frustrated Lewis pair bearing metal ‐organic frameworks for atmospheric CO2 cycloaddition
AbstractPorous frustrated Lewis pairs (FLPs) have been demonstrated as cutting-edge heterogeneous catalysts in acidic –basic catalysis, which, yet faces great challenges in synthesis. Herein, we propose a one-step de novo assembly strategy for constructing porous FLPs by capping monodentate ionic liquids (ILs) on metal clusters during the synthesis of metal–organic frameworks (MOFs). The capping of ILs makes ad jacent metal sites on MOFs transforming to coordinatively-unsaturated metal Lewis acids, producing FLPs containing Lewis basic Cl− ions from ILs and metal sites. The distribution of ILs on the framework of MOF...
Source: AIChE Journal - December 23, 2023 Category: Science Authors: Youluan Lu,
Haonan Wu,
Dongna Li,
Yi Huang,
Huijuan Guo,
Tielin Wang,
Lijuan Shi,
Qun Yi Tags: RESEARCH ARTICLE Source Type: research
Structural insights into variation of intramolecular acid site using phase transition experiments and computation
AbstractMass transfer from liquid to gas phase is a crucial process in chemical engineering. Due to the heterogeneity and dynamic nature of the phase transition process, monitoring the structural changes of compounds during this process is challenging. In this work, a combining of the mass spectrometry-based method and quantum chemistry calculations was used to study the structural changes during liquid-to-gas phase transitions. Electrospray is used to induce the transition of phenolic acid molecules from the liquid phase to the gas phase. The deprotonated structures were captured and separated using ion mobility mass spec...
Source: AIChE Journal - December 23, 2023 Category: Science Authors: Dali Fu,
Haodong Wang,
Tan Wang,
Chunming Xu,
Yehua Han Tags: RESEARCH ARTICLE Source Type: research
Synergy of carbanion siting and hydrogen bonding in super ‐nucleophilic deep eutectic solvents for efficient CO2 capture
AbstractCarbanion-based ionic liquids are proposed and utilized as the key components for the construction of five super-nucleophilic deep eutectic solvents (SNDESs) in the paper. The super-nucleophilic nature of carbanion-based ionic liquids (ILs) is found to enable the capture of CO2 with large absorption capacity. However, the absorption is very slow in the IL due to high viscosity. The synergy of carbanion siting and hydrogen bonding is found to enable high and fast absorption of CO2 in [N2222][CH(CN)2]-ethylimidazole (Eim), and a synergistic absorption mechanism is proposed and validated from spectroscopic analyses an...
Source: AIChE Journal - December 23, 2023 Category: Science Authors: Meisi Chen,
Wenjie Xiong,
Weida Chen,
Shangyu Li,
Feng Zhang,
Youting Wu Tags: RESEARCH ARTICLE Source Type: research
