Molecular dynamics simulation on vegetable oil modified model asphalt

沥青 分子动力学 扩散 棕榈酸 油酸 化学工程 脂肪酸 亚油酸 粘度 材料科学 植物油 有机化学 热力学 复合材料 工程类 物理 化学 生物化学 计算化学
作者
Kolawole Sonibare,George Rucker,Liqun Zhang
出处
期刊:Construction and Building Materials [Elsevier BV]
卷期号:270: 121687-121687 被引量:55
标识
DOI:10.1016/j.conbuildmat.2020.121687
摘要

Vegetable oil is a common waste in the food and hospitality industries. It has been proposed as a modifier for asphalt to improve its performance on road pavement. In order to understand the functional mechanism of vegetable oil modifying the properties of model asphalt mixture, investigating the chemical composition, microstructure and property relationship of vegetable oil modified asphalt mixture in a wide temperature range is important. To understand the mechanism with molecular details, molecular dynamics (MD) simulations have been conducted on major fatty acid components in waste vegetable oil (WVO) (including linoleic acid, oleic acid, palmitic acid) and their mixture with model asphalt at different temperatures. One model WVO ternary mixture was built based on the literature data of the chemical composition of three kinds of fatty acids. Major properties such as density, diffusion coefficient, radial distribution function, thermal conductivity, molecular correlation functions, and viscosity were calculated. It was found that oleic acid, linoleic acid and palmitic acid have similar densities, diffusion activation energies, diffusion coefficient prefactors, and thermal conductivities from the room temperature to the hot-mix asphalt temperature. The bulk viscosities of fatty acids predicted using Green-Kubo method are similar as well, and are close to available literature data. All three kinds of fatty acids and their mixture can mix well with components in model asphalt mixture at different temperatures, and can help components in asphalt to mix more homogeneously. The zero-shear-rate viscosities of fatty acids modified asphalts at 443 K, 400 K, and 358 K were calculated running non-equilibrium MD simulations, while the viscosity at the room temperature was predicted using the Debye-Stoke-Einstein equation based on the correlation function and relaxation time calculation. Based on result in this project, implementing vegetable oil improves the density of model asphalt mixture and the mixing of components in asphalt. It does not change the viscosity of asphalt significantly at high temperature but decreases the viscosity at low temperature. The thermal conductivities of pure fatty acids, model vegetable oil ternary mixture, and model vegetable oil modified asphalt mixtures are very similar and show negligible dependence on temperature. The findings in this project suggest the functional mechanism of vegetable oil on asphalt that implementing vegetable oil can improve the performance of asphalt by facilitating the mixing of components in asphalt mixture and reorientation relaxation of asphalt at low temperatures but not at high temperatures, thus reducing the viscosity of mixture at low temperatures while having negligible effect at high temperatures.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
1秒前
汉堡包应助kkk采纳,获得10
1秒前
退而求其次完成签到,获得积分10
2秒前
MinQi完成签到,获得积分10
2秒前
毛彬发布了新的文献求助10
2秒前
吴媛媛完成签到 ,获得积分10
2秒前
3秒前
鲤鱼一手发布了新的文献求助10
3秒前
lingjing完成签到,获得积分10
3秒前
华仔应助Tetrahydron采纳,获得30
4秒前
量子星尘发布了新的文献求助10
4秒前
慈祥的冬瓜完成签到,获得积分10
4秒前
4秒前
Mira完成签到,获得积分10
5秒前
温柔手机完成签到,获得积分10
5秒前
5秒前
Lindsay完成签到,获得积分10
6秒前
巧克力完成签到 ,获得积分10
6秒前
6秒前
6秒前
7秒前
7秒前
fengyuenanche完成签到,获得积分10
7秒前
7秒前
8秒前
9秒前
一瓶水发布了新的文献求助10
9秒前
橙子发布了新的文献求助10
9秒前
乐乐发布了新的文献求助20
10秒前
未来发布了新的文献求助10
10秒前
lalafish发布了新的文献求助10
11秒前
oyxz完成签到,获得积分10
11秒前
柔弱小之发布了新的文献求助10
11秒前
12秒前
Chemistry完成签到,获得积分10
12秒前
12秒前
niu发布了新的文献求助10
13秒前
简单的钢铁侠完成签到,获得积分10
13秒前
赘婿应助Demonmaster采纳,获得10
13秒前
张通发布了新的文献求助10
14秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
‘Unruly’ Children: Historical Fieldnotes and Learning Morality in a Taiwan Village (New Departures in Anthropology) 400
Indomethacinのヒトにおける経皮吸収 400
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
基于可调谐半导体激光吸收光谱技术泄漏气体检测系统的研究 350
Robot-supported joining of reinforcement textiles with one-sided sewing heads 320
Aktuelle Entwicklungen in der linguistischen Forschung 300
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3986829
求助须知:如何正确求助?哪些是违规求助? 3529292
关于积分的说明 11244137
捐赠科研通 3267685
什么是DOI,文献DOI怎么找? 1803843
邀请新用户注册赠送积分活动 881223
科研通“疑难数据库(出版商)”最低求助积分说明 808600