{"title":"Exploring Bioinspired Designed DES for Their Acetylene Sensing Capabilities via DFT Calculations and Molecular Dynamics Simulations","authors":"Anirudh Pratap Singh Raman, Madhur Babu Singh, Vijay K. Vishvakarma, Kamlesh Kumari, Pallavi Jain, Prashant Singh","doi":"10.1007/s10953-024-01407-2","DOIUrl":null,"url":null,"abstract":"<div><p>Acetylene (C<sub>2</sub>H<sub>2</sub>) is a colourless and odourless gas, making leak detection challenging. It can react with certain metals, such as copper and silver, to form highly sensitive and explosive compounds. Therefore, designing a highly efficient C<sub>2</sub>H<sub>2</sub> sensor is of paramount importance for environmental and safety reasons. Utilizing deep eutectic solvents (DESs) offers a cost-effective and efficient method for sensing and removing C<sub>2</sub>H<sub>2</sub>. Theoretical exploration of a DES composed of choline chloride and amino acid was conducted using density functional theory (DFT) calculations to assess its efficacy in adsorbing C<sub>2</sub>H<sub>2</sub>. The DESs were optimized, and calculations were executed using Gaussian 16 software with the 6-311G* (d,p) basis set and the B3LYP method. The DES exhibited anticorrosive and antioxidant properties, which could enhance the stability and longevity of the sensor, especially in harsh environments. Among the DES systems studied, the system labelled 17A exhibited the most negative Gibbs free energy as determined by the DFT calculations. The change in optimization energy for the 10AAc system in the gaseous state was found to be − 0.3054 kJ·mol<sup>–1</sup>. Additionally, Molecular Dynamics (MD) simulations were performed to analyse the interactions of the DES-C<sub>2</sub>H<sub>2</sub> complex with the lowest optimization energy (10AAc) using Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuation (RMSF) trajectories.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":1,"journal":{"name":"Accounts of Chemical Research","volume":null,"pages":null},"PeriodicalIF":16.4000,"publicationDate":"2024-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Accounts of Chemical Research","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10953-024-01407-2","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Acetylene (C2H2) is a colourless and odourless gas, making leak detection challenging. It can react with certain metals, such as copper and silver, to form highly sensitive and explosive compounds. Therefore, designing a highly efficient C2H2 sensor is of paramount importance for environmental and safety reasons. Utilizing deep eutectic solvents (DESs) offers a cost-effective and efficient method for sensing and removing C2H2. Theoretical exploration of a DES composed of choline chloride and amino acid was conducted using density functional theory (DFT) calculations to assess its efficacy in adsorbing C2H2. The DESs were optimized, and calculations were executed using Gaussian 16 software with the 6-311G* (d,p) basis set and the B3LYP method. The DES exhibited anticorrosive and antioxidant properties, which could enhance the stability and longevity of the sensor, especially in harsh environments. Among the DES systems studied, the system labelled 17A exhibited the most negative Gibbs free energy as determined by the DFT calculations. The change in optimization energy for the 10AAc system in the gaseous state was found to be − 0.3054 kJ·mol–1. Additionally, Molecular Dynamics (MD) simulations were performed to analyse the interactions of the DES-C2H2 complex with the lowest optimization energy (10AAc) using Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuation (RMSF) trajectories.
期刊介绍：
Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance.
Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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