Korean Journal of Chemical Engineering最新文献

{"title":"Grand Canonical Monte Carlo Simulation Study of Selective Xe Adsorption Process by Metal Organic Frameworks","authors":"Jeongho An,&nbsp;Jinsoo Kim,&nbsp;Kunok Chang","doi":"10.1007/s11814-024-00352-6","DOIUrl":"10.1007/s11814-024-00352-6","url":null,"abstract":"<div><p>This study investigates the factors that enhance the selective adsorption performance of Xe and Kr in Metal Organic Frameworks (MOFs) using Grand Canonical Monte Carlo simulation. Simulations were conducted with MOFs such as SBMOF-1, UiO-66, MOF-303, and variant metal doped MOF-303, which have large pores capable of trapping Xe and Kr inside their structures. After the simulation, SBMOF-1 show greatest selectivity, attributed to its large pore distribution with diameters comparable to that of a Xe atom. Among metal doped MOF-303 variants, Au doped MOF-303 exhibited highest selectivity due to its stronger Van der Waals interaction with Xe and also the greatest proportion of pores similar in diameter to Xe atom. This results suggest that a similar pore size with Xe and a deeper Lennard–Jones potential well of doped metal in MOF lower the Lennard–Jones potential and increase the probability of adsorption.</p></div>","PeriodicalId":684,"journal":{"name":"Korean Journal of Chemical Engineering","volume":"42 6","pages":"1217 - 1224"},"PeriodicalIF":2.9,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144135357","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computation-Based Development of Carrier Materials and Catalysts for Liquid Organic Hydrogen Carrier Systems","authors":"Kiheon Sung,&nbsp;Yoojin Lee,&nbsp;Hyunwoo Yook,&nbsp;Jeong Woo Han","doi":"10.1007/s11814-024-00355-3","DOIUrl":"10.1007/s11814-024-00355-3","url":null,"abstract":"<div><p>Liquid Organic Hydrogen Carriers (LOHCs) have emerged as a promising solution for hydrogen storage, offering high hydrogen storage capacity, reversibility, thermal stability, and compatibility with existing infrastructures. Despite their potential, LOHC systems face significant challenges, including the need for specialized carriers and catalysts for efficient hydrogen storage and release. This review emphasizes the importance of computational analysis in overcoming these challenges. We summarize the computational accuracy of estimating dehydrogenation enthalpy for the carrier materials and explore molecular tuning strategies to enhance the dehydrogenation properties. In addition, we review computational studies that have investigated the impacts of catalytic adsorption/desorption and kinetic properties on the catalytic performance as well as catalyst design methods in terms of the geometry of active metal species, second metals, promoters, heterolytic hydrogen generation, and hydrogen spillover. This review further addresses the current challenges in LOHC systems, and then suggests future computational research directions to improve their efficiency and viability.</p></div>","PeriodicalId":684,"journal":{"name":"Korean Journal of Chemical Engineering","volume":"42 2","pages":"195 - 223"},"PeriodicalIF":2.9,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994518","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimal Design of BOG Reliquefaction Systems for LNG Carriers: A Focus on GMS Performance During Loaded Voyages","authors":"Hyunjun Shin,&nbsp;Dongchan Kim,&nbsp;Wonjae Choi,&nbsp;Jong Min Lee","doi":"10.1007/s11814-024-00348-2","DOIUrl":"10.1007/s11814-024-00348-2","url":null,"abstract":"<div><p>This study proposes a strategy for evaluating efficient design of the Gas Management System (GMS) on LNG carriers by decomposing its performance to subsystems: the reliquefaction system (RS) and the fuel gas supply system (FS). With increasingly stringent maritime regulations on greenhouse gas emissions, the need for efficient LNG carrier operations has become critical. A major factor in reducing fuel consumptions and carbon emissions is optimizing the design of the RS, given its significant power demand for processing NBOG. However, effective GMS design must account for variations in RS operation performance, as well as the contributions of the FS in treating NBOG with changes in ship speed. This study compares GSM configurations with reliquefaction systems based on two representative refrigeration cycles: the nitrogen reverse Brayton cycle (NRBC) and the single mixed refrigerant cycle (SMRC), both analyzing effects of cold BOG utilization. Results indicate that the RS of GMS4A-aSMRC [the aSMRC is the refrigeration cycle which utilizes cold BOG within the Single Mixed Refrigerant Cycle (SMRC)] demonstrates superior RS design performance. However, the most efficient GMS configuration varies with the Boil-off Rate (BOR): GMS2-aNRBC [the aNRBC is the refrigeration cycle which utilizes cold BOG within the Nitrogen Reverse Brayton Cycle (NRBC)] is optimal aligning with its RS performance for a 0.11%/day BOR, while GMS3-SMRC without cold BOG in RS is the most efficient for a 0.075%/day BOR, owing to increased contributions from the FS. In this study, a performance index with a consistently comparable baseline is derived to accommodate compositional deviations from flash gas recirculation at NBOG disposal streams, enabling the GMS performance to be correlated with compatible values of its decomposed subsystem.</p></div>","PeriodicalId":684,"journal":{"name":"Korean Journal of Chemical Engineering","volume":"42 4","pages":"901 - 921"},"PeriodicalIF":2.9,"publicationDate":"2024-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11814-024-00348-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143707016","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Examining the Potential of CuO/ZnBi2O4 Heterojunction Photocathode in the Photoelectrochemical Water-Splitting Applications","authors":"Hoang Lam Nguyen,&nbsp;Nguyen Tam Nguyen Truong,&nbsp;Kwon Sang-June,&nbsp;Mohaseen S. Tamboli,&nbsp;Hamid Shaikh,&nbsp;Anesh Manjaly Poulose,&nbsp;Seung Beom Kang,&nbsp;Dong Chul Chung,&nbsp;Chang-Duk Kim,&nbsp;Jae Hak Jung","doi":"10.1007/s11814-024-00353-5","DOIUrl":"10.1007/s11814-024-00353-5","url":null,"abstract":"<div><p>The primary objective of this study is to synthesize and examine a highly efficient photo-catalyst endowed with robust and sustained photo-catalytic capabilities, with a particular focus on its applicability within photoelectrochemical (PEC) processes. The methodology employed involves the hydrothermal synthesis of CuO, subsequently subjected to a spin-coating process for the deposition of ZnBi₂O₄ (ZBO) across a multi-layer, followed by high-temperature annealing for structure optimization. A comprehensive suite of analyses encompassing morphological, structural, textual, optical, and PEC measurements was conducted on the synthesized samples. Experimental findings underscore the notable enhancement in photo-catalytic performance achieved through the formation of heterojunction, particularly conductive to facilitating the PEC hydrogen evolution reaction (HER) process when juxtaposed with the individual constituents (CuO and ZBO). Among these samples, CuO/ZBO-10 exhibited commendable photo-stability and demonstrated remarkable visible-light-induced photo-catalytic efficiency in driving the PEC HER process. The integration of ZBO coatings notably augments the PEC performance of CuO, with the CuO/ZBO-10 photocathode attaining a photo-current density of up to -1.35 mA.cm⁻² at 0 V vs. RHE, under standard test conditions. Importantly, the CuO/ZBO-10 photocathode exhibits superior retention of optical activity, with 63.11% maintained after 3600 s of irradiation, significantly surpassing the performance of bare CuO (10.98%). A detailed examination of the experimental data elucidates that the observed enhancements in photo-current density and stability can be attributed to the facilitated electrochemical charge transfer at the electrode/electrolyte interface and the concomitant mitigation of photo-corrosion rates.</p></div>","PeriodicalId":684,"journal":{"name":"Korean Journal of Chemical Engineering","volume":"42 2","pages":"345 - 360"},"PeriodicalIF":2.9,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994342","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Improvement of Deformation Stability of Al2O3 Moisture-Barrier Layer by Insertion of 4-Bipyridine Organic Monolayers","authors":"Wooin Lee,&nbsp;Sung Min Cho","doi":"10.1007/s11814-024-00346-4","DOIUrl":"10.1007/s11814-024-00346-4","url":null,"abstract":"<div><p>Flexible organic light-emitting diode (OLED) displays are protected from external moisture using an organic–inorganic thin film encapsulation (TFE) structure. The inorganic thin films used in TFE are excellent moisture barriers, but because they are fragile, thick organic thin films must be used together. In this study, 4,4′-bipyridine (4-BP), a small organic molecule, was inserted into the Al₂O₃ inorganic thin film as monomolecular layers to improve the moisture barrier and flexibility properties of the Al₂O₃. The 30-nm-thick Al₂O₃ layer without the 4-BP monomolecular layers cracked after 1000 repeated bendings at a bending radius of 1 mm, but when these organic molecular layers were introduced, cracking occurred delayed to a radius of 0.7 mm. The effect of improving flexibility due to the introduction of these 4-BP monomolecular layers was verified through optical Ca tests before and after repeated bending and rolling. In this way, it was shown that small organic molecules such as 4-BP can be effectively used to improve the moisture barrier and flexibility properties of TFE for flexible OLED displays.</p></div>","PeriodicalId":684,"journal":{"name":"Korean Journal of Chemical Engineering","volume":"42 2","pages":"393 - 401"},"PeriodicalIF":2.9,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"System Design and Economic Evaluation of a Liquid Hydrogen Superstation","authors":"Duho Kang,&nbsp;Haneul Mun,&nbsp;Jinwoo Park,&nbsp;Inkyu Lee","doi":"10.1007/s11814-024-00351-7","DOIUrl":"10.1007/s11814-024-00351-7","url":null,"abstract":"<div><p>Liquid hydrogen (LH₂)-based hydrogen refueling stations (HRSs) are promising for high-capacity refueling, given the high density of LH₂, which facilitates large-scale transportation and storage. However, in LH₂ HRSs, the cryogenic cold energy of LH₂ is wasted during the vaporization process required to refuel hydrogen for fuel cell vehicles. To overcome this issue, this study proposes a novel LH₂-based hydrogen superstation (HSS) that recovers the otherwise wasted cold energy to generate electricity for the station, with any excess electricity used to charge electric vehicles. To explore the most cost-effective configuration for cold energy recovery in the HSS, two power generation cycles were designed: one incorporating a Brayton cycle followed by a Rankine cycle (BC-RC), and another using two Rankine cycles in series (RC-RC). Combining the BC-RC and RC-RC configurations, this two-stage design is adopted to efficiently recover cold energy across a broad temperature range during the vaporization process. The HSS using the BC-RC configuration achieves 53% more cold energy recovery, generates 19% more power, and experiences 8% less exergy waste compared to the HSS with the RC-RC setup. However, in smaller-scale cold energy recovery systems applied to HSS, the cost savings from using pumps instead of compressors outweigh the additional power generation benefits of the Brayton cycle. Consequently, the HSS with the RC-RC configuration demonstrates the highest economic feasibility, with a 2% higher net present value.</p></div>","PeriodicalId":684,"journal":{"name":"Korean Journal of Chemical Engineering","volume":"42 2","pages":"233 - 255"},"PeriodicalIF":2.9,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994346","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Self-Assembled Monolayers as Hole-Selective Contacts in Inverted Perovskite Solar Cells: A Review","authors":"Huanxin Peng,&nbsp;Wenting Zheng,&nbsp;Ga-Yeong Kim,&nbsp;Jin-Wook Lee","doi":"10.1007/s11814-024-00335-7","DOIUrl":"10.1007/s11814-024-00335-7","url":null,"abstract":"<div><p>Inverted perovskite solar cells (PSCs) have gained great attention owing to their advantageous low-temperature preparation processes, high operational stability and compatibility with tandem solar cell architectures. The integration of self-assembled monolayers (SAMs) as effective hole-selective contacts in inverted PSCs has contributed to incredible advancements in device performance. In this review, we first discuss the structure and characteristics of the SAM molecules and then give an overall understanding of the bonding mechanism between SAMs and the substrate, as well as the preparation methods for SAMs. Besides, the advances of SAM-based inverted PSCs have been introduced in terms of energy band alignment and interfacial passivation and cost-effectiveness. Finally, the current issues associated with SAMs in inverted PSCs and the corresponding strategies to overcome those limitations are discussed.</p></div>","PeriodicalId":684,"journal":{"name":"Korean Journal of Chemical Engineering","volume":"41 14","pages":"3717 - 3735"},"PeriodicalIF":2.9,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142798295","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"3D CFD Analysis of Geometrical Design Impact on Hydrodynamic Performance in Hollow Fiber Membrane Contactors","authors":"Ariyan Zare Ghadi,&nbsp;Jaeseok An,&nbsp;Taeho Kim,&nbsp;Jeongho Ko,&nbsp;Choongkyun Yeom,&nbsp;Boram Gu","doi":"10.1007/s11814-024-00345-5","DOIUrl":"10.1007/s11814-024-00345-5","url":null,"abstract":"<div><p>Hollow fiber membrane contactors (HFMCs) for degasification offer several advantages, including compact design, reduced power consumption, and higher mass transfer rate compared to conventional technologies. These characteristics make HFMCs an ideal choice for applications such as ultrapure water production and wastewater treatment, where the removal of even trace amounts of dissolved gases is critical. In this study, we conducted 3D computational fluid dynamics (CFD) simulations to explore the impact of geometric features on HFMC hydrodynamic performance. A scaled-down version of a commercial module (3 M-Liqui-Cel^™) was used, preserving the actual dimensions and spacing of the hollow fiber membranes. Four different configurations were considered in the simulations based on the presence of a baffle and variations in the size and arrangement of liquid distributors. Analyses of fluid motion and pressure drop indicated that designs with larger distributors and internal baffles may reduce stagnation zones and promote more uniform flow distribution. At higher velocities, multiple recirculation areas were observed within the domain, with the size and volume of these zones varying across the different designs. These enhancements, driven by velocity fluctuations, vortex formation, and eddies, could potentially lead to higher mass transfer rates, especially at elevated flow rates. Additionally, the swirling arrangement of distributor holes in varied sizes yielded the lowest pressure drop for all flow rates studied, offering benefits in reduced energy consumption and increased operational efficiency. Our simulation results highlight the potential of optimized distributor hole sizes and patterns to enhance flow mixing and minimize pressure drop.</p></div>","PeriodicalId":684,"journal":{"name":"Korean Journal of Chemical Engineering","volume":"42 2","pages":"271 - 289"},"PeriodicalIF":2.9,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994433","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Key Progress on Chemistry and Analysis of 238U, 99Tc, and 137Cs Radionuclides","authors":"Bhupendra Kumar Singh,&nbsp;Wooyong Um","doi":"10.1007/s11814-024-00344-6","DOIUrl":"10.1007/s11814-024-00344-6","url":null,"abstract":"<div><p>The exposure of long-lived radionuclides is extremely hazardous to the living organism and environments. Radionuclides can be broadly divided into α, β, and/or γ emitter, all of which exhibit diverse chemistry/chemical properties, and therefore, require different analytical tools/techniques for their measurements in the defined samples. In this review, we discuss the major progress in chemistry and analysis of α, β, and γ emitting radionuclides. More specifically, we focus on uranium-238 (²³⁸U), technetium-99 (⁹⁹Tc), and cesium-137 (¹³⁷Cs) as representatives for α, β, and γ emitting radionuclide, respectively. First, we present the detailed chemical properties/species of these radionuclides in the given environmental conditions. Later, this review focuses on the common analytical techniques used for the determination of ²³⁸U, ⁹⁹Tc, and ¹³⁷Cs radionuclides in the given/environmental samples, including both the radiometry (α, β, and γ spectrometry) and mass spectrometry (ICP-MS). Finally, we debate future challenges that need to be considered in developing advanced analytical approaches for measurements of various radionuclides in the environmental samples using both radiometry as well as mass spectrometry. We believe that this review will inspire research on the scope and application of key methods to efficiently define the chemical forms and analysis of α, β, and γ emitting radionuclides in the various environments.</p></div>","PeriodicalId":684,"journal":{"name":"Korean Journal of Chemical Engineering","volume":"42 6","pages":"1269 - 1282"},"PeriodicalIF":2.9,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144135482","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical Studies on the Electronic Structures of Halide Perovskites: A Critical Review","authors":"Seongyeon Hwang,&nbsp;Wooyeon Kim,&nbsp;Kyeounghak Kim,&nbsp;Min Jae Ko","doi":"10.1007/s11814-024-00336-6","DOIUrl":"10.1007/s11814-024-00336-6","url":null,"abstract":"<div><p>Halide perovskites have the advantages of high light absorption, low cost, and high charge mobility for applications in next-generation solar cells. Understanding the energy levels of halide perovskites is crucial for optoelectronic applications. Recently, density functional theory (DFT) calculations have been widely used for calculating energy levels by considering the electronic structure of each component of this material. In this review, we discuss the origins of the changes in the energy levels in halide perovskites in relation to (1) structural changes, (2) atomic orbital levels, and (3) interatomic interactions based on the DFT calculations. Based on the findings of this review, we provide useful insights for the rational design of perovskite solar cells.</p></div>","PeriodicalId":684,"journal":{"name":"Korean Journal of Chemical Engineering","volume":"41 14","pages":"3737 - 3749"},"PeriodicalIF":2.9,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142798434","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}