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Evolution of diffusion and structure of six n-alkanes in carbon dioxide at infinite dilution over wide temperature and pressure ranges: a molecular dynamics study

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Abstract

Over wide temperature and pressure ranges, the molecular dynamics simulation is performed to study the mass transfer of six n-alkanes from n-C5H12 to n-C10H22 in CO2 at infinite dilution by calculating the diffusion coefficients, which have not yet been measured by experiment. Meanwhile, the structural properties of these systems are explored. It is found that under different temperature and pressure conditions, the variation trends of the radial distribution functions of n-alkanes are quite different, while the variation trends of the average coordination number of n-alkanes can be divided into three types. The radius of gyration and the solvent accessible surface area are both affected by temperature and carbon chain length, but their variation trends are different, and it could explain the abnormal variation trends of the radial distribution functions and the average coordination number.

Over wide temperature and pressure ranges, the variation trends of the average coordination number of n-alkanes can be divided into three types.

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Funding

This work was supported by Hainan Provincial Science and Technology Project (No. ZDYF2019160), the Program of Hainan Association for Science and Technology Plans to Youth R & D Innovation (No. HAST201621), the Natural Science Foundation of Hainan Province (No. 20162027), the Natural Science Foundation of Guangdong Province (No. 2015A030310176), and the Medical Science Research Foundation of Guangdong Province (No. A2015607).

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Hainan Normal University, Haikou, 571158, People’s Republic of China

    Huajie Feng, Yanchun Liu & Zhenfan Sun

  2. School of Pharmacy, Guangdong Pharmaceutical University, Guangzhou, 510006, People’s Republic of China

    Wei Gao

  3. Hainan Entry-Exit Inspection and Quarantine Technology Center, Haikou, 570311, People’s Republic of China

    Li Su

  4. KLGHEI of Environment and Energy Chemistry, School of Chemistry, Sun Yat-sen University, Guangzhou, 510275, People’s Republic of China

    Liuping Chen

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  1. Huajie Feng
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Correspondence to Liuping Chen.

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Feng, H., Gao, W., Su, L. et al. Evolution of diffusion and structure of six n-alkanes in carbon dioxide at infinite dilution over wide temperature and pressure ranges: a molecular dynamics study. J Mol Model 25, 370 (2019). https://doi.org/10.1007/s00894-019-4229-7

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  • DOI: https://doi.org/10.1007/s00894-019-4229-7

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