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Experimental Measurements and Molecular Simulations on the Liquid Density and Viscosity of Pentaerythritol Tetraacetate

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Abstract

Pentaerythritol tetraacetate (PEC2) and its homologs are widely used in many applications, like mechanical lubricants, engine oils, hydraulic oils, and plasticizers, which are a typical category of polyol ester (POE) lubricant base oils. This study employed a vibrating-wire apparatus to measure the liquid phase density and viscosity simultaneously. The measurements were taken covering a temperature range of (373.15–523.15) K under ambient conditions. The expanded relative measurement uncertainties (k = 2, level of confidence = 0.95) were determined to be 0.24% for density and 2.2% for viscosity over the entire measurement temperature range. The experimental density and viscosity data were correlated with the empirical correlations, and comparisons with literature data were made. Moreover, a thorough molecular dynamics (MD) simulations with the optimized potential for liquid simulations all-atom force field (OPLS and LOPLS FF) was conducted to figure out the transport properties and microscopic structures. The findings demonstrated that the LOPLS force field, when applied in the isobaric-isothermal (NpT) and canonical ensembles (NVT), effectively replicated the experimentally measured and semi-empirical models of the density, viscosity at the elevated temperatures. Moreover, the utilization of the radial distribution function and end-to-end distance distribution in the analysis of liquid conformations allowed for a comprehensive investigation of the microscopic structure.

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References

  1. M.O. McLinden, J.S. Brown, R. Brignoli, A.F. Kazakov, P.A. Domanski, Nat. Commun. 8(1), 14476 (2017)

    Article  ADS  CAS  PubMed  PubMed Central  Google Scholar 

  2. K.N. Marsh, M.E. Kandil, Fluid Phase Equilib. 199(1), 319 (2002)

    Article  CAS  Google Scholar 

  3. V.V. Emel’ianov, E.L. Krasnykh, S.V. Portnova, S.V. Levanova, Fuel 312, 122908 (2022)

    Article  CAS  Google Scholar 

  4. H.K. Shobha, K. Kishore, J. Chem. Eng. Data 37(4), 371 (1992)

    Article  CAS  Google Scholar 

  5. K. Kishore, H.K. Shobha, J. Phys. Chem. 96(20), 8161 (1992)

    Article  CAS  Google Scholar 

  6. T. Yang, J.I. Siepmann, J. Wu, Ind. Eng. Chem. Res. 60(1), 739 (2021)

    Article  CAS  Google Scholar 

  7. T. Yang, J. Shen, C. Zhu, J. Wu, J. Mol. Liq. 375, 121283 (2023)

    Article  CAS  Google Scholar 

  8. T. Yang, J. Shen, J. Li, Z. Li, J. Chem. Eng. Data. accepted, (2023)

  9. W.L. Jorgensen, D.S. Maxwell, J. Tirado-Rives, J. Am. Chem. Soc. 118(45), 11225 (1996)

    Article  CAS  Google Scholar 

  10. S.W.I. Siu, K. Pluhackova, R.A. Böckmann, J. Chem. Theory Comput. 8(4), 1459 (2012)

    Article  CAS  PubMed  Google Scholar 

  11. K. Pluhackova, H. Morhenn, L. Lautner, W. Lohstroh, K.S. Nemkovski, T. Unruh, R.A. Böckmann, J. Phys. Chem. B 119(49), 15287 (2015)

    Article  CAS  PubMed  Google Scholar 

  12. L. Lin, M.A. Kedzierski, Int. J. Refrig. 118, 188 (2020)

    Article  CAS  Google Scholar 

  13. F. Ciotta, J.P.M. Trusler, J. Chem. Eng. Data 55, 2195 (2010)

    Article  CAS  Google Scholar 

  14. T. Retsina, S.M. Richardson, W.A. Wakeham, Flow Turbul. Combust. 43, 127 (1986)

    CAS  Google Scholar 

  15. T. Retsina, S.M. Richardson, W.A. Wakeham, Flow Turbul. Combust. 43, 325 (1987)

    Google Scholar 

  16. A. Pádua, J. Fareleira, J. Calado, W. Wakeham, Int. J. Thermophys. 17(4), 781 (1996)

    Article  ADS  Google Scholar 

  17. X. Liang, J. Yang, X. Meng, J. Wu, Int. J. Thermophys. 44(4), 52 (2023)

    Article  ADS  CAS  Google Scholar 

  18. X. Liang, X. Meng, J. Yang, J. Wu, X. Zhang, Int. J. Thermophys. 44(11), 168 (2023)

    Article  ADS  CAS  Google Scholar 

  19. M. Mohammed, F. Ciotta, J.M. Trusler, J. Chem. Eng. Data 62(1), 422 (2017)

    Article  CAS  Google Scholar 

  20. D. Van Der Spoel, E. Lindahl, B. Hess, G. Groenhof, A.E. Mark, H.J. Berendsen, J. Comput. Chem. 26(16), 1701 (2005)

    Article  PubMed  Google Scholar 

  21. M.J. Abraham, T. Murtola, R. Schulz, S. Páll, J.C. Smith, B. Hess, E. Lindahl, SoftwareX 1, 19 (2015)

    Article  ADS  Google Scholar 

  22. S. Nosé, J. Chem. Phys. 81(1), 511 (1984)

    Article  ADS  Google Scholar 

  23. W.G. Hoover, Phys. Rev. A 31(3), 1695 (1985)

    Article  ADS  CAS  Google Scholar 

  24. M. Parrinello, A. Rahman, J. Appl. Phys. 52(12), 7182 (1981)

    Article  ADS  CAS  Google Scholar 

  25. B. Hess, H. Bekker, H.J. Berendsen, J.G. Fraaije, J. Comput. Chem. 18(12), 1463 (1997)

    Article  CAS  Google Scholar 

  26. U. Essmann, L. Perera, M.L. Berkowitz, T. Darden, H. Lee, L.G. Pedersen, J. Chem. Phys. 103(19), 8577 (1995)

    Article  ADS  CAS  Google Scholar 

  27. Y. Zhang, A. Otani, E.J. Maginn, J. Chem. Theory Comput. 11(8), 3537 (2015)

    Article  CAS  PubMed  Google Scholar 

  28. E.J. Maginn, R.A. Messerly, D.J. Carlson, D.R. Roe, J.R. Elliot, LiveCoMS 1(1), 6324 (2018)

    Google Scholar 

  29. R.A. Messerly, M.C. Anderson, S.M. Razavi, J.R. Elliott, Fluid Phase Equilib. 483, 101 (2019)

    Article  CAS  Google Scholar 

  30. T. Klein, F.D. Lenahan, M. Kerscher, M.H. Rausch, I.G. Economou, T.M. Koller, A.P. Fröba, J. Phys. Chem. B 124(20), 4146 (2020)

    Article  CAS  PubMed  Google Scholar 

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Funding

This work was primarily supported by the National Natural Science Foundation of China (Nos. 52206217 and U22B20112).

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Authors and Affiliations

  1. School of Mechanical Engineering, Beijing Institute of Technology, Beijing, 100081, China

    Tao Yang & Jun Shen

  2. Key Laboratory of Thermo-Fluid Science and Engineering of Ministry of Education, Xi’an Jiaotong University, Xi’an, 710049, China

    Ximei Liang & Jiangtao Wu

Authors
  1. Tao Yang
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  2. Jun Shen
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  3. Ximei Liang
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  4. Jiangtao Wu
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Contributions

TY conducted experimental measurements and molecular simulations and wrote the main manuscript text. XL contributed to experimental data analysis and made modifications to the manuscript. JS and JW proposed the research content and made modifications to the manuscript. All authors reviewed the manuscript.

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Correspondence to Jun Shen.

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Yang, T., Shen, J., Liang, X. et al. Experimental Measurements and Molecular Simulations on the Liquid Density and Viscosity of Pentaerythritol Tetraacetate. Int J Thermophys 45, 21 (2024). https://doi.org/10.1007/s10765-023-03312-0

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  • DOI: https://doi.org/10.1007/s10765-023-03312-0

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