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Study on the mechanism of PAMAM(DETA as the core) against silica scale

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Abstract

Molecular simulation was performed to study the interaction between PAMAM(DETA as the core) with different generations and silicic acid molecules, and discussed the inhibition effect mechanism against silica scale through gyration radius and radial distribution function et al. The results showed that adsorption interactions between silicic acid molecules and the PAMAM with –NH2 terminated groups molecule (G1.0 and G2.0) were stronger than those and the PAMAM with –COOH terminated groups molecule (G0.5 and G1.5). The adsorption interactions were primarily divided into electrostatic interactions, vdW interactions as well as H-bond interactions, where electrostatic interaction was dominant. Molecular simulation results were consistent with our experimental results.

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Data availability

The datasets used or analyzed during the current study are available from the corresponding author on reasonable request.

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Some or all code generated or used during the study are proprietary or confidential in nature and may only be provided with restrictions.

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Funding

This work is supported by National Natural Science Foundation of China (No. 51404069).

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Authors and Affiliations

  1. College of Chemistry & Chemical Engineering, Northeast Petroleum University, Daqing, 163318, China

    Li Wang, Chunsheng Lv, Zhinan Liu, Na Zhang & Jun Wang

  2. Oil Production Technology Institute, Daqing Oilfield Company. Ltd., Daqing, 163453, China

    Wanfu Zhou

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  1. Li Wang
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  2. Chunsheng Lv
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  3. Zhinan Liu
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  4. Na Zhang
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  5. Wanfu Zhou
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  6. Jun Wang
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Contributions

Jun Wang and Chunsheng Lv contributed to the conception of the study; Zhinan Liu performed the experiment; Li Wang and Na Zhang contributed significantly to analysis and manuscript preparation; Li Wang performed the data analyses and wrote the manuscript; and Wanfu Zhou helped perform the analysis with constructive discussions.

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Correspondence to Jun Wang.

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Wang, L., Lv, C., Liu, Z. et al. Study on the mechanism of PAMAM(DETA as the core) against silica scale. J Mol Model 27, 304 (2021). https://doi.org/10.1007/s00894-021-04932-9

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