CAJ | 학술논문

利用分子模拟技术对乳化沥青的乳化和稳定机制进行研究。选用结构不同的基质沥青，基于改进的 B-L 法，构建三维无定型平均结构；利用分子模拟软件构建水/乳化剂/沥青体系进行分子动力学模拟；通过界面形成能、界面层厚度、扩散系数等参数研究沥青与乳化剂相互作用对油水界面性质的影响。结果表明：分子模拟技术能够有效表征乳化沥青乳化和稳定机制；随着乳化剂用量的增加，界面形成能增大、界面层厚度增加、分子扩散系数变小，乳化剂单层膜的稳定性增加，降低油水界面张力的能力增强；对于不同的沥青体系，具有高芳碳率、高环烷碳率、高芳香环缩合度、低烷基碳率的沥青与乳化剂的相互作用越强，界面形成能绝对值越大、界面层厚度越大、扩散系数越小，乳化剂降低沥青/水界面能量的能力越强。
이용분자모의기술대유화력청적유화화은정궤제진행연구。선용결구불동적기질력청，기우개진적 B-L 법，구건삼유무정형평균결구；이용분자모의연건구건수/유화제/력청체계진행분자동역학모의；통과계면형성능、계면층후도、확산계수등삼수연구력청여유화제상호작용대유수계면성질적영향。결과표명：분자모의기술능구유효표정유화력청유화화은정궤제；수착유화제용량적증가，계면형성능증대、계면층후도증가、분자확산계수변소，유화제단층막적은정성증가，강저유수계면장력적능력증강；대우불동적력청체계，구유고방탄솔、고배완탄솔、고방향배축합도、저완기탄솔적력청여유화제적상호작용월강，계면형성능절대치월대、계면층후도월대、확산계수월소，유화제강저력청/수계면능량적능력월강。
The emulsion and stabilization mechanism of emulsified asphalt were studied using the molecular simulation tech-nique. Four types of typical base asphalts with different structures were defined for 3D amorphous cell construction on the ba-sis of the improved B-L method. Molecular dynamics (MD) computations were carried out on the water/ emulsifier/ asphalt system constructed via materials studio (MS). The effect of interactions between asphalt and emulsifier on oil-water interfa-cial property was characterized through interfacial formation energy, interfacial thickness and diffusion coefficient. The results show that molecular simulation is an effective method to studying the emulsion and stabilization mechanism. With the dosage of emulsifiers increasing, the interfacial formation energy and the interfacial thickness increase, meanwhile the molecular dif-fusion coefficient decreases. Hence, the stability of emulsifier monolayer increases, which improves the ability to reduce the interfacial tension. Also, it is found that asphalt, which has more aromaticity carbon, naphthenic carbon, as well as stronger condensation index of the aromatic ring and less alkyl carbon, has stronger interaction with emulsifier. This result in the higher interfacial formation energy, thicker interfacial thickness and smaller diffusion coefficient. And the oil-water interfacial tension is more reduced as well.