Interaction Mechanism Characterized by Bond Performance and Diffusion Performance between TiO2@LDO and Asphalt Based on Molecular Dynamics Simulation

Author:

Wu Jinting1,Zhao Peirou2,Wang Ping3,Guo Yang3,Sun Fei2,Li Cheng3

Affiliation:

1. College of Civil Engineering and Architecture, NingboTech University, Ningbo 315100, China

2. College of Civil Engineering, Anhui Jianzhu University, Hefei 230601, China

3. College of Civil Engineering, Chongqing Jiaotong University, Chongqing 400074, China

Abstract

In order to study the interaction between composite photocatalytic material TiO2@LDO and matrix asphalt, the four-component 12 molecular structure model of 70# matrix asphalt was optimized by using software Materials Studio 2020, and its heterostructure with TiO2@LDO composite was modeled. The bonding performance between asphalt and composite photocatalytic material was analyzed by interface energization, and the diffusion performance between asphalt and composite photocatalytic material was analyzed from the perspectives of particle movement and Z-direction density. By changing the temperature and other parameters in the simulation process, the change in bonding strength between TiO2@LDO and asphalt was investigated. Through the calculation and analysis of interaction energy, it was found that the adsorption and bonding strength between asphalt and TiO2@LDO were the strongest at 40 °C. At the same time, the diffusion performance was studied, and it was found that the molecular diffusion distribution of TiO2@LDO was more extensive at 60 °C, which laid the foundation for further blending of asphalt and TiO2@LDO. The simulation results show that TiO2@LDO molecules have a certain attraction to asphalt molecules and can modify the matrix asphalt to some extent.

Funder

Ningbo Public Welfare Science and Technology Plan Project

Scientific research project of Construction Department of Zhejiang Province

Science and Technology Project of Zhejiang Provincial Department of Transport

Publisher

MDPI AG

Subject

General Materials Science

Reference38 articles.

1. Research on Regulation and Policy of Carbon Neutralization in Peak Carbon Dioxide Emissions of China’s Transportation;Zhao;Reform. Strategy,2022

2. Review of Interfacial Adhesion between Asphalt and Aggregate Based on Molecular Dynamics;Xu;Constr. Build. Mater.,2023

3. Dual Cocatalysts in TiO2 Photocatalysis;Meng;Adv. Mater.,2019

4. Evaluation of the Photocatalytic Performance of Construction Materials for Urban Air Depollution;Sanchez;Euro-Mediterr. J. Environ. Integr.,2020

5. Photocatalytic Degradation of NOx in a Pilot Street Canyon Configuration Using TiO2-Mortar Panels;Maggos;Environ. Monit. Assess,2008

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3