Molecular Systems Design & Engineering最新文献

筛选
英文 中文
Synthesis and Catalytic Application of ZSM-48 Zeolite ZSM-48 沸石的合成与催化应用
IF 3.6 3区 工程技术
Molecular Systems Design & Engineering Pub Date : 2024-07-11 DOI: 10.1039/d4me00076e
Wen Liu, Yanan Wang, Xinbao Zhang, Fucun Chen, Sujuan Xie, Longya Xu, Xiujie Li, Xiangxue Zhu
{"title":"Synthesis and Catalytic Application of ZSM-48 Zeolite","authors":"Wen Liu, Yanan Wang, Xinbao Zhang, Fucun Chen, Sujuan Xie, Longya Xu, Xiujie Li, Xiangxue Zhu","doi":"10.1039/d4me00076e","DOIUrl":"https://doi.org/10.1039/d4me00076e","url":null,"abstract":"ZSM-48 is a kind of high-silica zeolite with one dimensional (1D) 10-member ring (10-MR) channel structure. It is well known for its unique pore structure and acid properties, as well as exceptional catalytic performance in various reactions. However, the diffusion limitation and insufficient acid density pose significant challenges to its widespread application and promotion. This review aims to summarize the advancements in enhancing diffusivity and regulating acid properties of ZSM-48 zeolite, as well as its catalytic applications. To alleviate diffusion limitations, the construction of hierarchical ZSM-48 zeolites through post-treatment and in-situ strategies are extensively summarized. Ongoing endeavors focus on determining the optimal balance between maintaining structural integrity and improving mass transfer capacity through post-treatment techniques. Concerning acid regulation, various strategies such as the use of special organic structure directing agent (OSDA), seed-assisted synthesis, zeolites hybridization, and heteroatom doping strategies have been developed. The emphasis on acid regulation in ZSM-48 zeolite involves efforts to design or discover more cost-effective OSDAs. Additionally, researchers are exploring simpler and more economical seed-assisted synthesis routes to produce Al-rich candidates. In terms of catalytic application, extensive research has been conducted on various reactions including hydroisomerization of paraffin, isomerization of xylenes, cracking of hydrocarbons, and methanol to hydrocarbons have been extensively investigated. Its distinctive catalytic performance is primarily related to the shape-selective advantage conferred by its one dimensional channel structure. In particular, ZSM-48 zeolite is widely regarded as the leading candidate in paraffin hydroisomerization reactions, attributed to its high proportion of multi-branched isomers in the catalytic products. The present review aims to provide a comprehensive reference for researchers dedicated to the synthesis, modification, and application of ZSM-48 zeolite.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":null,"pages":null},"PeriodicalIF":3.6,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141586654","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Designing novel inhibitor derivatives targeting SARS-CoV-2 Mpro enzyme: a deep learning and structure biology approach 设计针对 SARS-CoV-2 Mpro 酶的新型抑制剂衍生物:一种深度学习和结构生物学方法
IF 3.6 3区 工程技术
Molecular Systems Design & Engineering Pub Date : 2024-07-10 DOI: 10.1039/d4me00062e
Tushar Joshi, Shalini Mathpal, Priyanka Sharma, Akshay Abraham, Rajadurai Vijay Solomon, Subhash Chandra
{"title":"Designing novel inhibitor derivatives targeting SARS-CoV-2 Mpro enzyme: a deep learning and structure biology approach","authors":"Tushar Joshi, Shalini Mathpal, Priyanka Sharma, Akshay Abraham, Rajadurai Vijay Solomon, Subhash Chandra","doi":"10.1039/d4me00062e","DOIUrl":"https://doi.org/10.1039/d4me00062e","url":null,"abstract":"The emerging variants of SARS-CoV-2 have raised serious concerns worldwide due to their infectivity, lethality, and unpredictability. Moreover, the ability of these variants to bypass vaccine protection and immunity has compelled the research community to design novel compounds against SARS-CoV-2. This study focuses on designing novel molecules using artificial intelligence methods for the development of new therapeutics against SARS-CoV-2. Furthermore, these molecules were validated against main protease (M<small><sup>pro</sup></small>) using <em>in-silico</em> methods. In this study, we used the DeepScreening RNN-based web server to design novel molecules using potential inhibitors of M<small><sup>pro</sup></small> from CHEMBL4495582. Screened compounds were further validated by molecular docking and molecular dynamics (MD) simulation studies. One hundred molecules were obtained and studied through molecular docking and MD simulations. Additionally, eight molecules, based on their docking scores, were also evaluated for electronic structure properties by conducting Density Functional Theory (DFT) calculations using the B3LYP method and a 6-31G basis set. A total of three compounds, namely L18, L36, and L26, showed very good binding and stability with the active site of the M<small><sup>pro</sup></small> protein. The results of this study demonstrate that potential molecules can be designed using artificial intelligence methods for the rapid development of drug candidates against SARS-CoV-2, addressing the alarming worldwide situation of emerging deadly SARS-CoV-2 variants. We hope that our study will attract the attention of the scientific community to increase the application of artificial intelligence techniques in the drug discovery process.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":null,"pages":null},"PeriodicalIF":3.6,"publicationDate":"2024-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141571627","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unravelling the impact of sulfur atom oxidation and donor–acceptor effects on the performance of blue TADF emitters: a detailed computational study 揭示硫原子氧化和供体-受体效应对蓝色 TADF 发射器性能的影响:一项详细的计算研究
IF 3.6 3区 工程技术
Molecular Systems Design & Engineering Pub Date : 2024-07-04 DOI: 10.1039/d4me00035h
Singaravel Nathiya
{"title":"Unravelling the impact of sulfur atom oxidation and donor–acceptor effects on the performance of blue TADF emitters: a detailed computational study","authors":"Singaravel Nathiya","doi":"10.1039/d4me00035h","DOIUrl":"https://doi.org/10.1039/d4me00035h","url":null,"abstract":"Blue TADF materials demonstrate significant potential for OLED and photovoltaic applications. Nevertheless, systematic studies are essential to explore the relationship between molecular structures and luminescence properties to develop blue-TADF emitters. In this study, a series of new 24 donor–acceptor–donor (D–A–D) type molecules with different electron donors and acceptors are designed theoretically, and their photophysical properties are analyzed by using DFT and TD-DFT methods. We examined the combined impact of sulfur oxidation and the symmetric incorporation of a nitrogen heteroatom, with positional modifications (2-dipyridyl and 3-dipyridyl), within the phenyl ring of the acceptor group. The findings suggest that enhancing both the donating and accepting strength of the molecules results in an orthogonal geometry and a small Δ<em>E</em><small><sub>ST</sub></small>, accompanied by an enhanced charge-transfer (CT) character. Upon sulfur oxidation, the magnitude of SOC decreases, resulting in a reduction of Δ<em>E</em><small><sub>ST</sub></small> attributed to screening and lone pair effects. Through quantum chemical calculations, we have theoretically identified 12 promising blue TADF molecules, featuring small Δ<em>E</em><small><sub>ST</sub></small>, increased SOC magnitude, and higher RISC (∼10<small><sup>+07</sup></small> s<small><sup>−1</sup></small>) rates. Overall, our current study provides a robust molecular design approach and reliable computational method for designing a blue TADF emitter.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":null,"pages":null},"PeriodicalIF":3.6,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141548321","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Empowering Tomorrow's Medicine: Energy-Driven Micro/Nano-Robots Redefining Biomedical Applications 赋能未来医学:能源驱动的微型/纳米机器人重新定义生物医学应用
IF 3.6 3区 工程技术
Molecular Systems Design & Engineering Pub Date : 2024-07-02 DOI: 10.1039/d4me00090k
Subham Preetam, Pingal Pritam, Richa Mishra, Smita Lata, Sarvesh Rustagi, Sumira Malik
{"title":"Empowering Tomorrow's Medicine: Energy-Driven Micro/Nano-Robots Redefining Biomedical Applications","authors":"Subham Preetam, Pingal Pritam, Richa Mishra, Smita Lata, Sarvesh Rustagi, Sumira Malik","doi":"10.1039/d4me00090k","DOIUrl":"https://doi.org/10.1039/d4me00090k","url":null,"abstract":"Micro/nano-robots (MNR) have gained attention as a rapidly developing field with significant potential in advanced therapies and futuristic solutions. These self-propelled robots offer a promising strategy to enhance monitoring, overcome diffusion limitations, and interact effectively with target factors. Research in MNR has become highly influential, especially in addressing critical issues like cancer. The progression from passive micro- and nanomaterials to active MNR and ultimately to intelligent MNR has led to advancements in motion abilities, multifunctionality, adaptive responses, swarming behaviour, and communication among robots. Nanorobotics, featuring sophisticated submicron devices made from nanocomponents, holds great promise for revolutionizing the healthcare industry. This review aims to highlight recent progress in propulsion mechanisms, including chemically controlled micromotors, field control, and biohybrid approaches, which serve as power sources for various biomedical and environmental applications. These applications utilize different energy sources such as magnetic, light, auditory, electric, and chemical reactions, particularly in drug delivery systems for cancer treatment. The review also discusses the challenges and future directions in the practical implementation of smart micro- and nanorobots, paving the way for their real-world applications.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":null,"pages":null},"PeriodicalIF":3.6,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141548322","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Outstanding Reviewers for Molecular Systems Design & Engineering in 2023 2023 年《分子系统设计与工程》杰出审稿人
IF 3.6 3区 工程技术
Molecular Systems Design & Engineering Pub Date : 2024-06-28 DOI: 10.1039/d4me90024c
{"title":"Outstanding Reviewers for Molecular Systems Design & Engineering in 2023","authors":"","doi":"10.1039/d4me90024c","DOIUrl":"https://doi.org/10.1039/d4me90024c","url":null,"abstract":"We would like to take this opportunity to thank all of <em>Molecular Systems Design &amp; Engineering</em> (<em>MSDE</em>)'s reviewers for helping to preserve quality and integrity in chemical science literature. We would also like to highlight the Outstanding Reviewers for <em>MSDE</em> in 2023.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":null,"pages":null},"PeriodicalIF":3.6,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141548323","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Machine learning-based epoxy resin property prediction 基于机器学习的环氧树脂性能预测
IF 3.6 3区 工程技术
Molecular Systems Design & Engineering Pub Date : 2024-06-25 DOI: 10.1039/d4me00060a
Huiwon Jang, Dayoung Ryu, Wonseok Lee, Geunyeong Park, Jihan Kim
{"title":"Machine learning-based epoxy resin property prediction","authors":"Huiwon Jang, Dayoung Ryu, Wonseok Lee, Geunyeong Park, Jihan Kim","doi":"10.1039/d4me00060a","DOIUrl":"https://doi.org/10.1039/d4me00060a","url":null,"abstract":"Epoxy resins have been utilized across various industries due to their superior mechanical and chemical properties. However, discovering the optimal design of epoxy resins is challenging because of the large chemical space of polymer systems. In this study, we adopted a data-driven approach to develop an effective prediction system for epoxy resin. In particular, we constructed a database of 789 epoxy resins, encompassing four key properties: density, coefficient of thermal expansion, glass transition temperature, and Young's modulus, obtained through molecular dynamics simulations. We devised descriptors that effectively represent epoxy resins. Ultimately, a machine learning model was trained, successfully predicting properties with reasonable accuracy. Our predictive model is a generalized model that was verified across various types of epoxy resins, making it applicable to all kinds of epoxy and hardener combinations. This achievement enables large-scale screening over numerous polymers, accelerating the discovery process. Further, we conducted an in-depth analysis of the important features that have a high impact on the epoxy resin. This provides valuable insights into the structure–property relationship which can guide researchers in designing new epoxy resins.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":null,"pages":null},"PeriodicalIF":3.6,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141548324","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design of ionic liquid crystals enabled by [2]rotaxane structure formation 通过形成 [2]rotaxane 结构设计离子液晶
IF 3.6 3区 工程技术
Molecular Systems Design & Engineering Pub Date : 2024-06-20 DOI: 10.1039/d4me00034j
Gosuke Washino, Takashi Kajitani, Suzushi Nishimura, Atsushi Shishido
{"title":"Design of ionic liquid crystals enabled by [2]rotaxane structure formation","authors":"Gosuke Washino, Takashi Kajitani, Suzushi Nishimura, Atsushi Shishido","doi":"10.1039/d4me00034j","DOIUrl":"https://doi.org/10.1039/d4me00034j","url":null,"abstract":"We report a new synthetic concept for converting isotropic ionic molecules into thermotropic ionic liquid crystals by forming [2]rotaxane structures. Our results demonstrate the synthesis of liquid-crystalline (LC) rotaxane from an ionic axle molecule as a mesogen core, and a molecular ring as flexible tails, neither of which possess LC properties. The [2]rotaxane obtained exhibited an interdigitated smectic A phase at around 140 °C. A simple mixture of the axle and the ring, which cannot form a rotaxane structure, did not show an LC phase. A [2]rotaxane compound having a ring with shorter flexible tails did not show an LC phase, either. These comparisons revealed that the integration of the mesogen core and flexible tails of a sufficient length in one molecule <em>via</em> the rotaxane structure enables the emergence of LC nature. Our results prove that the rotaxane structure serves as a connection to spatially introduce flexible tails into the mesogen core, pioneering a new approach to LC molecular design.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":null,"pages":null},"PeriodicalIF":3.6,"publicationDate":"2024-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141548325","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Polymer configuration conversion mechanism in dynamically stable interface of silicon anodes 硅阳极动态稳定界面中的聚合物构型转换机制
IF 3.6 3区 工程技术
Molecular Systems Design & Engineering Pub Date : 2024-06-07 DOI: 10.1039/d4me00049h
Qiaoqiao Ye, Miaomiao Jiang, Yingbing Zhang, Lei Chen, Yuanyuan Ma, Jianping Yang
{"title":"Polymer configuration conversion mechanism in dynamically stable interface of silicon anodes","authors":"Qiaoqiao Ye, Miaomiao Jiang, Yingbing Zhang, Lei Chen, Yuanyuan Ma, Jianping Yang","doi":"10.1039/d4me00049h","DOIUrl":"https://doi.org/10.1039/d4me00049h","url":null,"abstract":"Silicon oxide nanospheres (SiOC) have been considered one of the key candidates for the next generation of high-energy-density anode materials. Nevertheless, the intrinsic limitations of their design impede their large-scale commercial deployment, including large volume expansion, poor electrical conductivity, and low initial coulombic efficiency (ICE). The application of a polymer coating represents a beneficial modification. Herein, a composite SiOC anode is synthesized by constructing poly(hexaazatrinaphthalene) (PHATN) on the surface of boron doping-induced self-assembled SiOC nanospheres. The SiOC nanospheres change from a monodisperse structure to a regular and ordered arrangement by self-assembly, which improves the structural stability. A special polymer, PHATN, is selected for its unique structure, which introduces a dynamic conversion mechanism to the material. During the lithium intercalation process, –C<img alt=\"[double bond, length as m-dash]\" border=\"0\" src=\"https://www.rsc.org/images/entities/char_e001.gif\">N– groups in the PHATN coordinate with Li<small><sup>+</sup></small> to form –C–N–Li– bonds on the PHATN molecule layer. The dynamic volume change of the PHATN molecule allows room for the volume expansion of SiOC, thus providing excellent protection against structural collapse. After 1000 deep cycles, the capacity of the composite anode can be maintained at 623.7 mA h g<small><sup>−1</sup></small>, showing considerable stability and superior specific capacity. PHATN simultaneously repairs the surface defects of the SiOC assemblies and enhances the performance of the SEI membrane, increasing the ICE from 40% to 50%, which exhibits better electrochemical performance.</img>","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":null,"pages":null},"PeriodicalIF":3.6,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141548326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Applying local interpretable model-agnostic explanations to identify substructures that are responsible for mutagenicity of chemical compounds 应用局部可解释的模型--不可知论解释,确定导致化合物致突变性的亚结构
IF 3.6 3区 工程技术
Molecular Systems Design & Engineering Pub Date : 2024-06-05 DOI: 10.1039/d4me00038b
Lucca Caiaffa Santos Rosa, Andre Silva Pimentel
{"title":"Applying local interpretable model-agnostic explanations to identify substructures that are responsible for mutagenicity of chemical compounds","authors":"Lucca Caiaffa Santos Rosa, Andre Silva Pimentel","doi":"10.1039/d4me00038b","DOIUrl":"https://doi.org/10.1039/d4me00038b","url":null,"abstract":"The local interpretable model-agnostic explanations method was applied to identify substructures that represent the mutagenicity of chemical compounds using machine learning models. Random forest and extremely randomized trees were used to build models to be explained using the Hansen and Bursi Ames mutagenicity datasets. The models were analyzed using precision, recall, F1, and accuracy metrics. The aim of this study is to address the challenge of identifying substructures that indicate the mutagenicity of chemical compounds. The goal is to provide stable and consistent explanations for the mutagenicity of chemical compounds, which is crucial for trust and acceptance of the findings, especially in the sensitive field of computational toxicology. This approach is significant as it contributes to the interpretability and explainability of machine learning models, particularly in the context of identifying substructures associated with mutagenicity, thereby advancing the field of computational toxicology. Identifying substructures that represent the mutagenicity of chemical compounds is important because it can help predict the potential toxicity of new chemical compounds. This is particularly relevant in fields such as drug development and environmental toxicology, where the potential risks of exposure to new compounds need to be carefully evaluated. Some examples of chemical compounds that have been identified as mutagenic include epoxides, <em>N</em>-aryl compounds, nitro compounds, aromatic amines, <em>N</em>-oxides, nitro-containing compounds, and polycyclic aromatic hydrocarbons with a bay-region. These examples demonstrate the importance of identifying and studying mutagenic chemical compounds to better understand their potential risks and adverse effects on human health and the environment.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":null,"pages":null},"PeriodicalIF":3.6,"publicationDate":"2024-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141253478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","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 THERMO/PHOTOCHROMIC DOPED CELLULOSE POLYMER: A BIOCOMPATIBLE FILM FOR POTENTIAL APPLICATION IN COLD CHAIN VISUAL TRACKING 热/光变色掺杂纤维素聚合物的绿色合成:一种可应用于冷链视觉跟踪的生物相容性薄膜
IF 3.6 3区 工程技术
Molecular Systems Design & Engineering Pub Date : 2024-05-31 DOI: 10.1039/d4me00055b
Simone D'Agostino, Alessandra Azzali, Maria Di Filippo, Lucia Bertucioli, Silvia Panzavolta, Sophie Lilburn, Fabrizia Grepioni
{"title":"GREEN SYNTHESIS OF THERMO/PHOTOCHROMIC DOPED CELLULOSE POLYMER: A BIOCOMPATIBLE FILM FOR POTENTIAL APPLICATION IN COLD CHAIN VISUAL TRACKING","authors":"Simone D'Agostino, Alessandra Azzali, Maria Di Filippo, Lucia Bertucioli, Silvia Panzavolta, Sophie Lilburn, Fabrizia Grepioni","doi":"10.1039/d4me00055b","DOIUrl":"https://doi.org/10.1039/d4me00055b","url":null,"abstract":"To mitigate food losses and ensure a robust cold chain in transportation, sensors play a pivotal role in swiftly and visibly monitoring storage conditions. Molecules with thermo- and photochromic properties and N-salicylideneanilines and derivatives, have emerged as promising candidates due to synthesis simplicity and ability to respond to stimuli. In this study we have synthesized a family of anils through mechanochemistry, focusing on H/F substituents on the bromoaniline residue. A suitable photochromic compound was identified and incorporated into a carboxymethyl cellulose (CMC) biopolymer matrix, to produce a photochromic composite film. UV radiation induced a color change in the film from colorless to red: reversibility was evaluated at different temperatures by means of UV-Vis spectroscopy. The composite film maintained a deep red color at -19 °C and 4 °C for seven weeks, while rapidly reversing to white/yellowish at room temperature, making it suitable for cold chain transport and scenarios requiring rapid visual inspection of storage conditions.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":null,"pages":null},"PeriodicalIF":3.6,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141196890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信