The viscosity of liquid ethene: Measurement and molecular dynamic simulation

SA Sun and Z Yang and BW Sheng and YX Wang and YX Zhao and XQ Dong and MQ Gong, JOURNAL OF CHEMICAL THERMODYNAMICS, 178, 106957 (2023).

DOI: 10.1016/j.jct.2022.106957

This work reports new experimental data and detailed equilibrium molecular dynamics (EMD) simulations of viscosity for liquid ethene. The measurements were carried out by using an improved vibrating-wire viscometer for temperatures from (173.150 to 233.150) K and pressures up to 5.5 MPa, with a combined expanded relative uncertainty of 5.3 % (k = 2). The experimental data were compared with the values calculated by the correlation of Holland et al. (with an uncertainty of 10 % for liquid), the deviations vary from -7.2 % to 0.8 % and the AARD is 3.6 %. Furthermore, the Assael and Dymond scheme based on the hard-sphere model was used to correlate the experimental results with an AARD of 0.1 %. For understanding the structure and properties of liquid ethene at the molecular level, a comprehensive evaluation of ten different ethene force fields with four types of molecular configurations (two-site, three-site, four-site, and six-site models) was then performed to predict density and viscosity at a wide temperature range from (133.150 to 233.150) K and pressure of 5 MPa. The selected force fields were generally developed for the vapor-liquid equilibrium properties, without explicit consideration of viscosity and other transport properties. Overall, three rigid two-site force fields (SET, TraPPE-UA, and AUA4) gave the best predictions with the AARD within 0.32 % for density and 8.5 % for viscosity comparing with the correlations of Smukala et al. and Holland et al., separately. Mie force field with 16-6 po-tential and TraPPE-UA2 force field with two negative partial charges can accurately predict density but severely overestimate viscosity greater than 20 %. The larger intermolecular repulsion and electrostatic interaction may have contributed to the overestimation of viscosity especially at low temperatures.

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