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

润湿 接触角 沥青 磁滞 润湿转变 分子动力学 化学物理 材料科学 化学 复合材料 计算化学 凝聚态物理 物理
作者
Haiqin Xu,Yingxue Zou,Gordon Airey,Haopeng Wang,Hanyu Zhang,Shaopeng Wu,Anqi Chen
出处
期刊:Journal of Cleaner Production [Elsevier BV]
卷期号:444: 141140-141140 被引量:26
标识
DOI:10.1016/j.jclepro.2024.141140
摘要

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.
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