Analysis of the Application of Cryptophane-A\-E in a Mass-Sensing Methane Gas Sensor: Insights from a Numerical Simulation
Supramolecular compounds are capable of encapsulating small molecules to form host–guest compounds, which can be combined with sound surface wave technology to achieve high-precision detection of specific gases. In this paper, we analyzed the adsorption ability of Cryptophane-A and Cryptophane-E, th...
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MDPI AG
2025-05-01
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| author | Xinlei Liu Dan Xiao Qinglan Zhang Yu Guan Bin Shen Jiazhe Li |
| author_facet | Xinlei Liu Dan Xiao Qinglan Zhang Yu Guan Bin Shen Jiazhe Li |
| author_sort | Xinlei Liu |
| collection | DOAJ |
| description | Supramolecular compounds are capable of encapsulating small molecules to form host–guest compounds, which can be combined with sound surface wave technology to achieve high-precision detection of specific gases. In this paper, we analyzed the adsorption ability of Cryptophane-A and Cryptophane-E, the caged supramolecular materials, at room temperature by numerical simulation using first principles. The geometrical optimization of Cryptophane-A, Cryptophane-E, and gas molecules was carried out by the Dmol<sup>3</sup> module in Materials Studio. Through adsorption calculation of gas molecules, the change of density of states and the magnitude of adsorption energy of Cryptophane-A and E were compared and analyzed. The results show that Cryptophane-A and E are van der Waals adsorption for molecules in gas (except CO<sub>2</sub> and C<sub>2</sub>H<sub>6</sub>). The adsorption energy of Cryptophane-A is lower than that of Cryptophane-E, but it is more selective and has preferential adsorption for methane. In this paper, we also tried to calculate the adsorption of Cryptophane-A and E on two methane molecules. The result showed that the former could adsorb two methane molecules, but the adsorption energy was lower than that of one methane molecule; the latter could not adsorb two methane molecules stably. The study shows that Cryptophane-A is more suitable as a sensitive material for CH<sub>4</sub> detection, which provides support for the development of acoustic surface wave methane detection technology. |
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| language | English |
| publishDate | 2025-05-01 |
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| spelling | doaj-art-571bbfc7db4c49ddb4fca8bba08e8be72025-08-20T01:56:29ZengMDPI AGChemosensors2227-90402025-05-0113517910.3390/chemosensors13050179Analysis of the Application of Cryptophane-A\-E in a Mass-Sensing Methane Gas Sensor: Insights from a Numerical SimulationXinlei Liu0Dan Xiao1Qinglan Zhang2Yu Guan3Bin Shen4Jiazhe Li5School of Safety Engineering, Heilongjiang University of Science and Technology, Harbin 150022, ChinaSchool of Safety Engineering, Heilongjiang University of Science and Technology, Harbin 150022, ChinaSchool of Safety Engineering, Heilongjiang University of Science and Technology, Harbin 150022, ChinaSchool of Safety Engineering, Heilongjiang University of Science and Technology, Harbin 150022, ChinaSchool of Safety Engineering, Heilongjiang University of Science and Technology, Harbin 150022, ChinaSchool of Safety Engineering, Heilongjiang University of Science and Technology, Harbin 150022, ChinaSupramolecular compounds are capable of encapsulating small molecules to form host–guest compounds, which can be combined with sound surface wave technology to achieve high-precision detection of specific gases. In this paper, we analyzed the adsorption ability of Cryptophane-A and Cryptophane-E, the caged supramolecular materials, at room temperature by numerical simulation using first principles. The geometrical optimization of Cryptophane-A, Cryptophane-E, and gas molecules was carried out by the Dmol<sup>3</sup> module in Materials Studio. Through adsorption calculation of gas molecules, the change of density of states and the magnitude of adsorption energy of Cryptophane-A and E were compared and analyzed. The results show that Cryptophane-A and E are van der Waals adsorption for molecules in gas (except CO<sub>2</sub> and C<sub>2</sub>H<sub>6</sub>). The adsorption energy of Cryptophane-A is lower than that of Cryptophane-E, but it is more selective and has preferential adsorption for methane. In this paper, we also tried to calculate the adsorption of Cryptophane-A and E on two methane molecules. The result showed that the former could adsorb two methane molecules, but the adsorption energy was lower than that of one methane molecule; the latter could not adsorb two methane molecules stably. The study shows that Cryptophane-A is more suitable as a sensitive material for CH<sub>4</sub> detection, which provides support for the development of acoustic surface wave methane detection technology.https://www.mdpi.com/2227-9040/13/5/179methane detectioncryptophanedensity of statesadsorption energy |
| spellingShingle | Xinlei Liu Dan Xiao Qinglan Zhang Yu Guan Bin Shen Jiazhe Li Analysis of the Application of Cryptophane-A\-E in a Mass-Sensing Methane Gas Sensor: Insights from a Numerical Simulation Chemosensors methane detection cryptophane density of states adsorption energy |
| title | Analysis of the Application of Cryptophane-A\-E in a Mass-Sensing Methane Gas Sensor: Insights from a Numerical Simulation |
| title_full | Analysis of the Application of Cryptophane-A\-E in a Mass-Sensing Methane Gas Sensor: Insights from a Numerical Simulation |
| title_fullStr | Analysis of the Application of Cryptophane-A\-E in a Mass-Sensing Methane Gas Sensor: Insights from a Numerical Simulation |
| title_full_unstemmed | Analysis of the Application of Cryptophane-A\-E in a Mass-Sensing Methane Gas Sensor: Insights from a Numerical Simulation |
| title_short | Analysis of the Application of Cryptophane-A\-E in a Mass-Sensing Methane Gas Sensor: Insights from a Numerical Simulation |
| title_sort | analysis of the application of cryptophane a e in a mass sensing methane gas sensor insights from a numerical simulation |
| topic | methane detection cryptophane density of states adsorption energy |
| url | https://www.mdpi.com/2227-9040/13/5/179 |
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