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Abnormal Molecular Clusters in Pyridine-Ethanol Mixtures under Electric Fields

  • PHYSICAL METHODS FOR INVESTIGATION OF CHEMICAL PROCESSES
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Abstract

By utilizing density functional theory (DFT) method, we systematically studied the structural evolutions of (C5H5N)m(C2H5OH)n (m = 0–4; n = 0–4; m + n ≤ 4) molecular clusters under external electric fields. The dipole moments, cluster radii, and RMSDs of the molecular clusters have been provided. The results reveal that the variations of their dipole moments and cluster radii are closely related to their dielectric properties, and the intensity and directions of electric fields contribute to their structural evolutions. When the directions or intensity of the electric field are changed, there are some binary molecular clusters in pyridine-ethanol mixtures, which exhibits less stable than the pure clusters.

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Funding

All the data of the work was supported by The High-Performance Computing Center of Henan Normal University. This work was supported by the Doctoral Scientific Research Foundation of Henan Province under Grant no. 5101239170011, Henan Province Natural Science Foundation of Youth Fund no. 212300410185, and Key scientific research projects of higher education institutions in Henan Province no. 22B510009.

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Authors and Affiliations

  1. College of Electronic and Electrical Engineering, Henan Normal University, 453007, Xinxiang, Henan, China

    Zhiyan Wu & Linqing Zhang

  2. Henan Key Laboratory of Optoelectronic Sensing Integrated Application, 453007, Henan, China

    Zhiyan Wu & Linqing Zhang

  3. College of Electronics and Information Engineering, Southwest University, 400715, Chongqing, China

    Yinhong Liao

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  1. Zhiyan Wu
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  2. Linqing Zhang
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Correspondence to Zhiyan Wu.

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Zhiyan Wu, Zhang, L. & Liao, Y. Abnormal Molecular Clusters in Pyridine-Ethanol Mixtures under Electric Fields. Russ. J. Phys. Chem. B 15 (Suppl 1), S81–S91 (2021). https://doi.org/10.1134/S1990793121090153

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  • DOI: https://doi.org/10.1134/S1990793121090153

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