首页|融雪剂对沥青分子平衡稳定性和黏附性影响的动力学模拟

融雪剂对沥青分子平衡稳定性和黏附性影响的动力学模拟

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  • 国家科技期刊平台
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为研究融雪剂溶液对沥青分子结构平衡稳定性和黏附性的影响，采用分子动力学构建各融雪剂溶液在沥青分子内部扩散的模型和沥青-溶液-集料氧化物界面模型，计算得到模拟体系的自由体积分数，以此来表征融雪剂溶液的侵入对沥青分子结构平衡稳定性的影响，并利用相对浓度分布和黏附能表征融雪剂对沥青黏附性的影响。结果表明:分子动力学模拟建立的12种四组分沥青分子模型温度和能量符合平衡条件;融雪剂溶液会降低沥青分子结构的平衡稳定性。采用在无溶液和有溶液状态下黏附能的比值ER来表征融雪剂对沥青-集料黏附性的影响，其中NaCl影响最为显著，其次为各醋酸盐，NaNO2的影响较弱。融雪剂溶液的侵入会削弱集料表面沥青质和胶质的高浓度分布，使饱和酚更易聚集在集料表面较远端，对集料表面芳香酚分布的影响则较小。
Kinetic Simulation of Snow Melting Agents on Equilibrium Stability and Adhesion of Asphalt Molecules
To study the effect of the snow melting agent solution on the equilibrium stability and adhesion of the asphalt molecular structure,molecular dynamics was employed to build a model of the diffusion of each snow melting agent solution inside the asphalt molecule and an asphalt-solution-aggregate oxide interface model,and the free volume fraction of the simulated system was calculated to characterize the impact of the invasion of the snow melting agent solution on the equilibrium stability of the asphalt molecular structure.The effect of the snow melting agent on the adhesion of asphalt was quantified with the relative concentration distribution and adhesion energy.The results show that the equilibrium conditions are met with the temperature and the energy of 12 four-component asphalt molecular models developed by molecular dynamics simulation.The equilibrium stability of asphalt molecular structure is decreased by the snow melting agent solution.To describe the impact of snow melting agents on the adhesion between asphalt and aggregate,the adhesion energy ratios (ER) in the presence and absence of solution were introduced,and thus the effect of the snow melting agents on the adhesion of asphalt-aggregate was characterized.The most noticeable effect is caused by NaCl,followed by the acetates,and the influence of NaNO2 is minimal.With less of an impact on the distribution of aromatics on the aggregate surface,the invasion of the snow melting agent solution can weaken the high concentration distribution of asphaltene and resin on the aggregate surface and make it simpler for saturates to gather farther away from the surface.

Snow melting agentAsphaltMolecular dynamicsMolecular structure balance stabilityAdhesion energy

张倩、王鹏淘、常开朗、唐翠仁、戚红星

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西安建筑科技大学土木工程学院,陕西西安 710055

西安建筑科技大学陕西省岩土与地下空间工程重点实验室,陕西西安 710055

西安鑫龙企业控股有限公司,陕西西安 710065

陕西交通控股集团有限公司,陕西西安 710065

陕西路桥工程检测有限公司,陕西西安 710024

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融雪剂 沥青 分子动力学 分子结构平衡稳定性 黏附能

陕西省交通运输厅交通科技项目衢州市科技计划资助项目浙江省公路与运输管理中心科技计划项目陕西省自然科学基础研究计划项目中铁第五勘察设计院集团有限公司2023年科技项目

23-25R2019K392019H012024JC-YBMS-281T5Y2023-C50

2024

10.14136/j.cnki.issn1673-2812.2024.04.012

材料科学与工程学报
浙江大学

材料科学与工程学报

CSTPCD北大核心
影响因子：0.765
ISSN：1673-2812
年,卷(期)：2024.42(4)