钙矾石在与硅烷和 GO/硅烷界面处的粘附性能：分子动力学模拟的见解,ACS Omega

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钙矾石在与硅烷和 GO/硅烷界面处的粘附性能：分子动力学模拟的见解
ACS Omega ( IF 3.7 ) Pub Date : 2023-04-26 , DOI: 10.1021/acsomega.2c08123
Shaochun Li _{1,

2} , Yuying Duan ₁ , Heping Zheng ₁ , Dongshuai Hou ₁ , Shiyu Sui ₁ , Ang Liu ₁ , Pan Wang ₁

Affiliation

硅烷在硫铝酸盐水泥修复材料中的应用，可以提高其防水、渗透、冻融等性能，但会降低硫铝酸盐水泥基材料的力学性能，使其不能更好地满足工程要求和耐久性指标. 用氧化石墨烯（GO）对硅烷进行改性可以有效解决这个问题。然而，硅烷与硫铝酸盐水泥基材料界面的破坏机理以及GO的改性机理尚不清楚。本文通过分子动力学方法建立了异丁基三乙氧基硅烷（IBTS）/钙矾石和GO-IBTS/钙矾石的界面键合力学模型，研究了IBTS、GO-IBTS和钙矾石界面键合特性的来源，以及界面结合的失效机制，揭示GO改性IBTS改善IBTS与钙矾石界面结合性能的机理。本研究发现IBTS、GO-IBTS和钙矾石界面的键合特性源于IBTS的两亲性，它只能与钙矾石产生单边键合，成为界面解离的薄弱环节。GO 官能团的双面特性使 GO-IBTS 能够与双面钙矾石相互作用，从而增强界面结合性能。只能与钙矾石产生单边键合，成为界面解离的薄弱环节。GO 官能团的双面特性使 GO-IBTS 能够与双面钙矾石相互作用，从而增强界面结合性能。只能与钙矾石产生单边键合，成为界面解离的薄弱环节。GO 官能团的双面特性使 GO-IBTS 能够与双面钙矾石相互作用，从而增强界面结合性能。

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Adhesion Performance of Ettringite at the Interface with Silane and GO/Silane: Insights into Molecular Dynamics Simulations

The application of silane in sulfoaluminate cement repair materials can improve its waterproof, permeability, freeze–thaw, and other properties, but it would reduce the mechanical properties of sulfoaluminate cement-based materials, making it unable to better meet the engineering requirements and durability indices. The modification of silane with graphene oxide (GO) can effectively address this issue. However, the failure mechanism of the interface between silane and sulfoaluminate cement-based materials and the modification mechanism of GO remain unclear. In this paper, the interface-bonding mechanical models of isobutyltriethoxysilane (IBTS)/ettringite and GO-IBTS/ettringite are established by molecular dynamics method to study the source of interface-bonding properties of IBTS, GO-IBTS, and ettringite, as well as the failure mechanism of interface bonding, to reveal the mechanism of GO-modifying IBTS to improve the interface-bonding properties of IBTS and ettringite. This study finds that the bonding properties of the IBTS, GO-IBTS, and ettringite interface are derived from the amphiphilic nature of IBTS, which can only produce unilateral bonding with ettringite, thus becoming a weak link in interface dissociation. The double-sided nature of GO functional groups enables GO-IBTS to interact well with bilateral ettringite, thus enhancing the interface-bonding properties.

更新日期：2023-04-26

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