Reaction Chemistry & Engineering最新文献_第8页

Understanding heterogeneous growth mechanisms at graphene edges: a theoretical study on acetylene deposition and mechanistic analysis† 了解石墨烯边缘的异质生长机制：乙炔沉积理论研究与机理分析

IF 3.4 3区化学

Reaction Chemistry & Engineering Pub Date : 2024-06-20 DOI: 10.1039/D4RE00096J

C. Giudici, G. Contaldo, M. Ferri, L. Pratali Maffei, M. Bracconi, M. Pelucchi and M. Maestri

{"title":"Understanding heterogeneous growth mechanisms at graphene edges: a theoretical study on acetylene deposition and mechanistic analysis†","authors":"C. Giudici, G. Contaldo, M. Ferri, L. Pratali Maffei, M. Bracconi, M. Pelucchi and M. Maestri","doi":"10.1039/D4RE00096J","DOIUrl":"10.1039/D4RE00096J","url":null,"abstract":"This study aims to bridge significant knowledge gaps in the understanding of graphene growth mechanisms. We enhance current kinetic models through a detailed investigation of C2H2 deposition processes on solid graphene surfaces. These processes represent key elementary reaction steps in the complex heterogeneous network responsible for pyrocarbon formation during chemical vapor deposition and infiltration processes. Unlike previous methodologies that relied on analogies with gas-phase systems, our research meticulously explored the actual system, providing a comprehensive overview of the reactions involved in graphene growth at both armchair and zigzag edges. Utilizing transition state theory, we calculate accurate, temperature-dependent rate constants for all elementary reactions in graphene edge growth. This sheds light on the mechanisms and kinetics of pyrocarbon growth, including the potential for structural defect formation. Findings are compared with analogous gas-phase reactions responsible for soot particle formation, assessing the impact of surface interactions. A lumping technique is applied to reduce the complexity of species and reactions while preserving the accuracy of the chemical description. As such, this approach offers valuable insights into relevant pathways paving the way towards a deep understanding of the chemistry of the pyrolysis of hydrocarbons aiming to produce nanomaterials with targeted properties.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2505-2519"},"PeriodicalIF":3.4,"publicationDate":"2024-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/re/d4re00096j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Optimization of parameters during phosphoric acid production using response surface methodology: toward a biomimetic process† 利用响应面方法优化磷酸生产过程中的参数：迈向仿生过程

IF 3.4 3区化学

Reaction Chemistry & Engineering Pub Date : 2024-06-20 DOI: 10.1039/D4RE00150H

Mehdi Abdelouahhab, Sliman Manar and Rachid Benhida

{"title":"Optimization of parameters during phosphoric acid production using response surface methodology: toward a biomimetic process†","authors":"Mehdi Abdelouahhab, Sliman Manar and Rachid Benhida","doi":"10.1039/D4RE00150H","DOIUrl":"10.1039/D4RE00150H","url":null,"abstract":"In order to improve the performance and efficiency of a process, understanding the influence of various variables on a desired output or response is a common task in engineering challenges. This paper aims to investigate the effect of three parameters – namely the free H2SO4 rate, the solid rate, and the percentage of P2O5 in the ranges of 2.4–5.8%, 32–37%, and 28–32%, respectively – on the reactive crystallization phase during the phosphoric acid production. The experiments were carried out using a filterability workbench and a semi-continuous reactor that replicated the operating conditions of the dihydrate process. The investigation conducted using the factorial and Box–Behnken methods enabled the optimization and determination of operational significant conditions affecting the filterability of the phosphoric slurry to be thoroughly evaluated and controlled. Overall, response surface methodology (RSM) has several advantages over classical one-variable-at-a-time optimization, including the ability to assess the interaction effect between variables on the response of interest and the ability to generate large amounts of data from a limited number of experiments. Furthermore, the desirability function approach has been successfully implemented for the identification of the optimal conditions, and phosphogypsum crystals offering high and low filterabilities were characterized and compared. Finally, we anticipate that our paper will serve as a foundation for the explanation of how the natural giant gypsum crystals of Naica and Pulpí were formed.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2436-2451"},"PeriodicalIF":3.4,"publicationDate":"2024-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504215","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Continuous synthesis of hexanitrostilbene using a difunctional electrochemical reactor† 利用双功能电化学反应器连续合成己硝基苯乙烯

IF 3.4 3区化学

Reaction Chemistry & Engineering Pub Date : 2024-06-19 DOI: 10.1039/D4RE00110A

Yuqiu Wang, Guangyuan Zhang, Shuaijie Jiang, Ming Lu and Pengcheng Wang

引用次数: 0

Automated self-optimization of continuous crystallization of nirmatrelvir API† 尼玛特韦尔原料药连续结晶的自动自我优化

IF 3.4 3区化学

Reaction Chemistry & Engineering Pub Date : 2024-06-18 DOI: 10.1039/D4RE00272E

Kakasaheb Y. Nandiwale, Robert P. Pritchard, Cameron T. Armstrong, Steven M. Guinness and Kevin P. Girard

{"title":"Automated self-optimization of continuous crystallization of nirmatrelvir API†","authors":"Kakasaheb Y. Nandiwale, Robert P. Pritchard, Cameron T. Armstrong, Steven M. Guinness and Kevin P. Girard","doi":"10.1039/D4RE00272E","DOIUrl":"10.1039/D4RE00272E","url":null,"abstract":"Continuous flow crystallization is an attractive mode of operation, due to its ability to generate consistent product quality while requiring a smaller footprint and lower production costs than its batch counterpart. We present a novel combination of a custom/in-house automated continuous crystallization platform integrated with self-optimization algorithms. We demonstrate the automated optimization of continuous crystallization of nirmatrelvir (PF-07321332), one of the active ingredients in Paxlovid™, a potent, selective, and orally bioavailable inhibitor of SARS-CoV-2 Mpro. The continuous crystallization platform consists of three mixed suspension mixed product removal (MSMPR) crystallizers in series and includes an in-house designed automation user interface integrated with lab equipment. The platform also has an iterative design of experiments (DoE) based on mixed-integer nonlinear programming (MINLP) self-optimization algorithms. We implement automated controls for the lab equipment, including a flow sonication cell as the nucleation device, feed pumps, temperature controller units (TCUs), thermocouples, pressure sensors, stirrers, and coriolis mass flow meters. We enable integration of variety of in situ process analytical technologies (PATs) via open platform communications unified architecture (OPC UA), including Mettler Toledo ParticleTrack™ with FBRM® (Focused Beam Reflectance Measurement) technology and Blaze™ Metrics imaging probe for the data visualization and real time process understanding.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2460-2468"},"PeriodicalIF":3.4,"publicationDate":"2024-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141530556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Design and preparation of four-component eutectogels as a green and efficient catalyst for the one-pot multi-component synthesis of 1,2,4,5-tetrasubstituted and 2,4,5-trisubstituted imidazole derivatives under solvent-free conditions† 设计和制备四组分共晶凝胶，作为无溶剂条件下单锅多组分合成 1,2,4,5- 四取代咪唑和 2,4,5- 三取代咪唑衍生物的绿色高效催化剂

IF 3.4 3区化学

Reaction Chemistry & Engineering Pub Date : 2024-06-14 DOI: 10.1039/D4RE00169A

Phat Ngoc Nguyen, Trung-Nhan Dong Tran, Nhat Minh Nguyen, Viet-Hoang Nguyen Le, Linh Dieu Nguyen, Phuong Hoang Tran and Hai Truong Nguyen

{"title":"Design and preparation of four-component eutectogels as a green and efficient catalyst for the one-pot multi-component synthesis of 1,2,4,5-tetrasubstituted and 2,4,5-trisubstituted imidazole derivatives under solvent-free conditions†","authors":"Phat Ngoc Nguyen, Trung-Nhan Dong Tran, Nhat Minh Nguyen, Viet-Hoang Nguyen Le, Linh Dieu Nguyen, Phuong Hoang Tran and Hai Truong Nguyen","doi":"10.1039/D4RE00169A","DOIUrl":"10.1039/D4RE00169A","url":null,"abstract":"In the past few years, there has been a prominent surge in the exploration of the synthesis of imidazole derivatives in synthetic organic chemistry. This growing interest arises from the wide range of potential applications offered by these compounds across various fields, encompassing industrial chemistry, pharmaceuticals, and medicinal chemistry. This study demonstrates an innovative synthesis of four-component eutectogels (ETGs), in particular ETG-Zr4+, for the production of imidazole derivatives. The ETG-Zr4+ catalyst was characterized using FT-IR spectroscopy, SEM, TGA, and XRD, demonstrating its potential as a sustainable catalyst for the synthesis of poly-functionalized imidazole derivatives. The application of ETG-Zr4+ as a catalyst afforded 1,2,4,5-tetraphenyl-1H-imidazole derivatives in 70–92% yields and 2,4,5-trisubstituted imidazole derivatives in 61–76% yields. Notably, the catalyst exhibits the advantage of reusability and promotes eco-friendly approaches via a one-pot, multi-component reaction pathway.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2393-2410"},"PeriodicalIF":3.4,"publicationDate":"2024-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504216","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Green synthesis of insecticidal, bactericidal, UV absorbent, sustainable paint formulations using Mentha piperita (peppermint) 利用薄荷绿色合成杀虫、杀菌、紫外线吸收、可持续的涂料配方

IF 3.4 3区化学

Reaction Chemistry & Engineering Pub Date : 2024-06-13 DOI: 10.1039/D4RE00221K

Hammad Majeed, Tehreema Iftikhar and Rida Abid

{"title":"Green synthesis of insecticidal, bactericidal, UV absorbent, sustainable paint formulations using Mentha piperita (peppermint)","authors":"Hammad Majeed, Tehreema Iftikhar and Rida Abid","doi":"10.1039/D4RE00221K","DOIUrl":"10.1039/D4RE00221K","url":null,"abstract":"The present study aims to develop a natural insect-repellent paint formulation derived from plant-based materials with UV absorption and antibacterial properties. Mentha piperita L. (peppermint) was employed in this study to prepare water extract and zinc nanoparticles. Its absorption in vacuum UV (200–400 nm) demonstrated its property of UV absorption, particle size analysis (less than 100 nm with 10% abundance of 20 nm) confirmed the formation of nanoparticles, and FTIR analysis substantiated the presence of phytochemicals and zinc interaction after composite formation with the plant material (3393.7 and 3304.3 cm−1 = phenolic, 2927.8 cm−1 = aliphatic, 2137.6 cm−1 = aromatic, 2089.2 cm−1 = aldehydes and ketones, 1623.3 cm−1 = alkene). Mentha nanoparticles were added to paint formulations (plastic emulsion water based) to get UV absorbent, bacteriostatic and mosquito repellent coating solutions. The antimicrobial activity was assessed over 360 days at different intervals, demonstrating the significant antibacterial activity of the formulated paints (180 days with Mentha as compared to 7 days without the biocide). A comprehensive evaluation of paint color revealed a significant color change after the addition of plant based synthesized materials. Aedes aegypti mosquitos were used to evaluate the anti-mosquito activity of the formulated paint, and it was found to be 64.2% more efficient compared to non-biocidal formulations.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2358-2366"},"PeriodicalIF":3.4,"publicationDate":"2024-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141530557","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

UiO(Zr)-based MOF catalysts for light-driven aqueous pollutant degradation† 基于 UiO(Zr)的 MOF 催化剂用于光驱动的水污染物降解

IF 3.4 3区化学

Reaction Chemistry & Engineering Pub Date : 2024-06-12 DOI: 10.1039/D4RE00172A

Samuel C. Moore, Isabella L. Hubble, Alyssa L. Ritchie, Jeffrey E. Barzach and Michele L. Sarazen

{"title":"UiO(Zr)-based MOF catalysts for light-driven aqueous pollutant degradation†","authors":"Samuel C. Moore, Isabella L. Hubble, Alyssa L. Ritchie, Jeffrey E. Barzach and Michele L. Sarazen","doi":"10.1039/D4RE00172A","DOIUrl":"10.1039/D4RE00172A","url":null,"abstract":"Zirconium-carboxylate metal–organic frameworks (MOFs) of isoreticular crystal morphologies and contrasting pore sizes are examined to understand the relative influence of linker size (UiO-67 vs. UiO-68) and secondary metal incorporation in photocatalytic aqueous pollutant degradation. Here, iron (Fe) is chosen given its prevalence in wastewater treatment literature and applications, resulting from its low toxicity and ability to activate benign oxidants. UiO-67 with Fe incorporated (Fe-UiO-67) via incipient wetness impregnation demonstrates reduced band gap energy relative to the UiO-67 parent and higher apparent photocatalytic degradation under UV light toward methylene blue dye using hydrogen peroxide (H2O2), with catalyst mass-normalized pseudo-first order rate constants of 6.8 ± 0.5 g−1 ks−1 and 2.0 ± 0.3 g−1 ks−1, respectively. While structural characterization via X-ray diffraction remains unperturbed for Fe-UiO-67 before and after reaction, some Fe leaching is evident, as indicated by recharge experiments in the filtrate. Synthesized UiO-68, which possesses increased pore size, also has reduced band gap energy resulting in higher UV-light activation than UiO-67 (pseudo-first order rate constant of 3.5 ± 0.4 g−1 ks−1). Further, UiO-68 demonstrates high stability and exhibits a higher productive H2O2 utilization fraction than either of the UiO-67 catalysts. Together, this work clarifies the relative influence of linker modulation and active metal incorporation in UiO-MOFs for pollutant degradation and aqueous applications broadly.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2333-2344"},"PeriodicalIF":3.4,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/re/d4re00172a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Computational insights into steady-state and dynamic Joule-heated reactors† 稳态和动态焦耳加热反应器的计算见解

IF 3.4 3区化学

Reaction Chemistry & Engineering Pub Date : 2024-06-10 DOI: 10.1039/D4RE00114A

Arnav Mittal, Marianthi Ierapetritou and Dionisios G. Vlachos

{"title":"Computational insights into steady-state and dynamic Joule-heated reactors†","authors":"Arnav Mittal, Marianthi Ierapetritou and Dionisios G. Vlachos","doi":"10.1039/D4RE00114A","DOIUrl":"10.1039/D4RE00114A","url":null,"abstract":"Joule-heated reactors could drive high-temperature endothermic reactions without heat transfer limitations to the catalyst and with high energy efficiency and fast dynamics under suitable conditions. We use 3D computational fluid dynamics (CFD) to investigate the power distribution, temperature field, and flow patterns in continuous steady-state and rapid-pulse Joule heated reactors with carbon fiber paper as the heating element. The model is in good agreement with published experimental data. We demonstrate flow recirculation under typical conditions and derive criteria for their suppression. We showcase rapid (seconds or shorter) and uniform heating to very high temperatures (>1500 °C) with minimal heating of the flowing gas, which could reduce undesired gas-phase chemistry. A simple energy model indicates that a high applied voltage and heating elements of high electrical conductivity and low volumetric heat capacity accelerate heating. We report heat transfer enhancement during rapid pulsing, a form of process intensification enabled by dynamic operation.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2380-2392"},"PeriodicalIF":3.4,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/re/d4re00114a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Diversity-oriented multi-compound synthesis optimization† 以多样性为导向的多化合物合成优化

IF 3.4 3区化学

Reaction Chemistry & Engineering Pub Date : 2024-06-10 DOI: 10.1039/D3RE00610G

Hans Briem, Lukas Gläser, Georg Mogk and Oliver Schaudt

{"title":"Diversity-oriented multi-compound synthesis optimization†","authors":"Hans Briem, Lukas Gläser, Georg Mogk and Oliver Schaudt","doi":"10.1039/D3RE00610G","DOIUrl":"10.1039/D3RE00610G","url":null,"abstract":"Generative chemistry, which uses computational approaches to explore large chemical spaces, has gained considerable popularity in identifying potential lead candidates for drug discovery. However, a challenge with these methods is the lack of consideration of the synthetic feasibility of the generated molecules. This challenge can be addressed using compound generation and virtual screening approaches in combination with computer-aided synthesis planning (CASP) tools. However, the resulting synthesis effort may still be too costly in practice. To overcome this challenge, we present a method to generate a comprehensive set of compounds that effectively cover the chemical space of interest with minimal synthesis effort. The concept of using CASP systems for multi-compound optimization has been discussed previously. The approach presented in this paper goes beyond this and supports an efficient exploration of the chemical space. The goal is to select a small set of candidates (e.g. 25–50) from a larger pool of e.g. 500 candidates that can be synthesized in a few steps, while ensuring high diversity and broad distribution in chemical space. In this paper, we present an approach that effectively achieves both goals.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2483-2488"},"PeriodicalIF":3.4,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141513509","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A green and efficient monoacylation strategy for symmetrical diamines in microreactors† 微反应器中对称二胺的绿色高效单酰化策略

IF 3.4 3区化学

Reaction Chemistry & Engineering Pub Date : 2024-06-07 DOI: 10.1039/D4RE00223G

Qilin Xu, Hui Liu, Zhenxin Li, Yongjun Zang, Guosi Li, Fucheng Zhu, Shitang Ma, Yunfeng Ma and Maoliang Liao

引用次数: 0