Molecular Simulation on Effect of Ionic Emulsifiers on Stability of Emulsified Asphalt

被引：0
|
作者：
Yuan Y. [1 ]
Chen H. [1 ]
Wang Y. [2 ]
Xu S. [1 ]
Xue B. [1 ]
机构：
[1] School of Civil Engineering, Fuzhou University, Fuzhou
[2] School of Civil Engineering & Transportation, South China University of Technology, Guangzhou
来源：
Hunan Daxue Xuebao/Journal of Hunan University Natural Sciences | 2024年 / 51卷 / 03期
基金：
中国国家自然科学基金;
关键词：
electrostatic potential; emulsified asphalt; emulsifier; molecular simulation; stability;
D O I：
10.16339/j.cnki.hdxbzkb.2024027
中图分类号：
学科分类号：
摘要：
To investigate the different effects of different ionic emulsifiers on the stability of emulsified asphalt，based on molecular dynamics simulation， the double-layer model structure of “asphalt-emulsifier-water-emulsifier-asphalt”was constructed by using Materials Studio software，and emulsified asphalt systems containing different ionic emulsifier molecules were simulated to compare the effect of anionic （SDS）/cationic （CTAC）emulsifiers on the stability of emulsified asphalt. The changes in the relative concentration distribution，interfacial film thickness，interfacial formation energy，and electrostatic potential （ESP） of the asphalt emulsions were compared with the addition of different emulsifier molecules in order to analyze the stability of the emulsified asphalt. The results show that the SDS emulsifier increases the thickness of the interfacial layer between asphalt and water，reduces the interfacial tension between the two phases，and improves the stability of the emulsified asphalt，compared with the CTAC emulsifier. From the perspective of electrostatic potential analysis，compared with CTAC emulsifier，SDS emulsifier molecule has a larger maximum electrostatic potential of the alkane chain，and it is more likely to bond with atoms with negative electrostatic potential. Therefore，the overall stability of emulsified asphalt with an SDS emulsifier is better than that of emulsified asphalt with a CTAC emulsifier. © 2024 Hunan University. All rights reserved.
引用
收藏
页码：51 / 58
页数：7
相关论文
共 13 条
  • [1] RODRiGUEZ-VALVERDE M A, CABRERIZO-ViLCHEZ M A, Stability of highly charged particles：bitumen-in-water dispersions ［J］, Colloids and Surfaces A：Physicochemical and Engineering Aspects, 222, 1/2/3, pp. 233-251, (2003)
  • [2] HUANG S C, QIN Y C．, Modified emulsified asphalt and micro-surfacing technology, (2010)
  • [3] HANSEN J S, LEMARCHAND C A, NIELSEN E, Four-component united-atom model of bitumen, The Journal of Chemical Physics, 138, 9, (2013)
  • [4] LI D D, GREENFIELD M L．, Chemical compositions of improved model asphalt systems for molecular simulations, Fuel, 115, pp. 347-356, (2014)
  • [5] FAN W Y, ZHAO P H, KANG J Q, Application of molecular simulation technology to emulsified asphalt study, Journal of China University of Petroleum （Edition of Natural Science）, 38, 6, pp. 179-185, (2014)
  • [6] KONG L Y，, QUAN X J, LUO W L, Exploration of molecular dynamics for the adsorption of anionic emulsifier on the main chemical composition surface of aggregate［J］, Construction and Building Materials, 292, (2021)
  • [7] WU M, LUAN Y C, Molecular dynamics simulation on cohesion and adhesion properties of the emulsified cold recycled mixtures［J］, Construction and Building Materials, 333, (2022)
  • [8] KARAKASHEV S I, NGUYEN P T, TSEKOV R, Anomalous ion effects on rupture and lifetime of aqueous foam films formed from monovalent salt solutions up to saturation concentration［J］．Langmuir, 24, 20, pp. 11587-11591, (2008)
  • [9] ZHANG L, GREENFIELD M L., Analyzing Properties of Model Asphalts Using Molecular Simulation［J］, Energy & Fuels, 21, 3, pp. 1712-1716, (2007)
  • [10] HU X Y，, LI Y，, HE X J, Structure-behavior-property relationship study of surfactants as foam stabilizers explored by experimental and molecular simulation approaches, The Journal of Physical Chemistry B, 116, 1, pp. 160-167, (2012)
12