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基于分子动力学模拟的TiO@LDO与沥青之间以键性能和扩散性能为特征的相互作用机理

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

作者信息

Wu Jinting, Zhao Peirou, Wang Ping, Guo Yang, Sun Fei, Li Cheng

机构信息

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

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

出版信息

Materials (Basel). 2023 Nov 20;16(22):7235. doi: 10.3390/ma16227235.

DOI:10.3390/ma16227235
PMID:38005164
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10673326/
Abstract

In order to study the interaction between composite photocatalytic material TiO@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 TiO@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 TiO@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 TiO@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 TiO@LDO was more extensive at 60 °C, which laid the foundation for further blending of asphalt and TiO@LDO. The simulation results show that TiO@LDO molecules have a certain attraction to asphalt molecules and can modify the matrix asphalt to some extent.

摘要

为研究复合光催化材料TiO@LDO与基质沥青之间的相互作用，利用Materials Studio 2020软件对70#基质沥青的四组分12分子结构模型进行优化，并对其与TiO@LDO复合材料的异质结构进行建模。通过界面能量化分析沥青与复合光催化材料之间的结合性能，从颗粒运动和Z方向密度的角度分析沥青与复合光催化材料之间的扩散性能。通过改变模拟过程中的温度等参数，研究TiO@LDO与沥青之间结合强度的变化。通过相互作用能的计算与分析发现，沥青与TiO@LDO之间的吸附和结合强度在40℃时最强。同时，对扩散性能进行研究，发现TiO@LDO的分子扩散分布在60℃时更为广泛，这为沥青与TiO@LDO的进一步共混奠定了基础。模拟结果表明，TiO@LDO分子对沥青分子具有一定的吸引力，能够在一定程度上对基质沥青进行改性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f63a/10673326/e3fc5adb9c79/materials-16-07235-g011.jpg
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本文引用的文献

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Dual Cocatalysts in TiO Photocatalysis.二氧化钛光催化中的双助催化剂
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