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| Molecular dynamics simulation of chlorpyrifos adsorption on a silicon（110）crystal plane |
| Received:August 17, 2022 |
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| KeyWord:molecular dynamics simulation|chlorpyrifos|silicon|adsorption|concentration |
| Author Name | Affiliation | E-mail | | MAO Yin | College of Mechanical Engineering, Yangzhou University, Yangzhou 225127, China | | | XU Changhua | College of Mechanical Engineering, Yangzhou University, Yangzhou 225127, China | | | LIAO Pengfei | College of Mechanical Engineering, Yangzhou University, Yangzhou 225127, China | | | WU Qihao | College of Mechanical Engineering, Yangzhou University, Yangzhou 225127, China | | | DAI Longchao | College of Mechanical Engineering, Yangzhou University, Yangzhou 225127, China | lcdai@yzu.edu.cn |
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| Abstract: |
| Molecular dynamics simulation methods and silicon microsensors were used to detect chlorpyrifos. Materials studio software was used to study the process of adsorption of chlorpyrifos molecules to the crystal silicon（110） surface in both vacuum and aquatic environments, following which the adsorption energy and adsorption performance were calculated. The results showed that the adsorption energy of chlorpyrifos and a silicon surface in an aquatic environment was lower than that in a vacuum environment. The hydrophobic interaction between chlorpyrifos and water molecules was the main factor affecting the change in adsorption energy. In the final adsorption equilibrium configuration in the aquatic environment, the molecules were not completely adsorbed to the substrate. At a simulation temperature and time of 288 K and 600 ps, respectively, the molecular weight of the adsorbed pesticide was the highest. The closer chlorpyrifos molecules were to the silicon surface, the more molecular weight they adsorbed. According to the results, in actual pesticide detection work, the results of chlorpyrifos concentration detection by silicon microsensors at 288, 298 K, and 308 K need to correspond to different concentration limits, namely 0.030, 0.020 mg·L-1, and 0.027 mg·L-1, respectively. |
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