Wetting of bio-rejuvenator nanodroplets on bitumen: A molecular dynamics investigation

Xu, Haiqin, Zou, Yingxue, Airey, Gordon, Wang, Haopeng ORCID: 0000-0002-5008-7322, Zhang, Hanyu, Wu, Shaopeng and Chen, Anqi (2024) Wetting of bio-rejuvenator nanodroplets on bitumen: A molecular dynamics investigation Journal of Cleaner Production, 444. p. 141140. ISSN 0959-6526, 1879-1786

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Abstract

Wetting is the first step during the mix process between rejuvenator and bitumen, which is important for mix efficiency and performance recovery. The wetting of bio-rejuvenator nanodroplets on bitumen was investigated by molecular dynamics (MD) simulations in this research. The bitumen molecule model and bio-rejuvenator nanodroplets were firstly built, then bio-rejuvenator nanodroplets/bitumen interface wetting model were assembled and constructed. Different simulated temperatures were applied to reach equilibrium in the wetting process. Dynamic wetting phenomenon, contact angle of nanodroplets, dynamic movement of nanodroplets, interaction between nanodroplets and bitumen, and hysteresis of contact angle were characterized respectively. The results show that the bio-rejuvenator nanodroplets will first approach the bitumen quickly, and then slow down to an equilibrium state in the wetting process, which delayed 1 ns with energy equilibrium independently. Its contact angle would decrease crossing 90° with time, the equilibrium contact angle of which varies linearly with simulated temperature. The time of nanodroplets reaching partial wetting state decreased with the increments of temperature, but complete wetting state was hard to reach even if the temperature was 433 K. During the nanodroplets movement, contact linear velocity of precursor film and cosine of contact angle was linearly related after nanodroplets and bitumen had caught each other. It was also found that the increasing mix degree was supported by the combination of wetting and infiltration before 373 K and by wetting mainly after 373 K. Finally, the application of external force on bio-rejuvenator nanodroplets will cause hysteresis phenomenon and it can be weakened by higher temperature.

Item Type:	Article
Uncontrolled Keywords:	Wetting, Rejuvenator, Nanodroplets, MD, Bitumen
Divisions:	Faculty of Science & Engineering > School of Engineering
Depositing User:	Symplectic Admin
Date Deposited:	27 Feb 2024 08:25
Last Modified:	28 Feb 2026 16:24
DOI:	10.1016/j.jclepro.2024.141140
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3178904
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