{"title":"CementFF4: Formal atomic charge polarizable force field for cementitious systems – Bulk and surface","authors":"","doi":"10.1016/j.cemconres.2024.107708","DOIUrl":null,"url":null,"abstract":"<div><div>A general-purpose formal charge polarizable force field for cementitious systems, CementFF4, is presented. The force field includes the following species: Ca, Si, O, H, Al, Zn, OH<sup>−</sup> and H<sub>2</sub>O. The force field is a significant extension of previous force fields and is validated by comparison of structural features, elastic constants, reaction enthalpies, and vibrational density of states to experimental and ab initio values for known crystals. Particular attention is given to the tobermorite 14 Å structure, due to its similarity to the main hydration phase of Portland cements, calcium silicate hydrate. The results are in very good agreement with experimental and ab initio data over the entire range of simulated properties (less than 5 % deviation on structural properties and less than 10 % on mechanical properties for non-hydroxide minerals).</div></div>","PeriodicalId":266,"journal":{"name":"Cement and Concrete Research","volume":null,"pages":null},"PeriodicalIF":10.9000,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Cement and Concrete Research","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0008884624002898","RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CONSTRUCTION & BUILDING TECHNOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
A general-purpose formal charge polarizable force field for cementitious systems, CementFF4, is presented. The force field includes the following species: Ca, Si, O, H, Al, Zn, OH− and H2O. The force field is a significant extension of previous force fields and is validated by comparison of structural features, elastic constants, reaction enthalpies, and vibrational density of states to experimental and ab initio values for known crystals. Particular attention is given to the tobermorite 14 Å structure, due to its similarity to the main hydration phase of Portland cements, calcium silicate hydrate. The results are in very good agreement with experimental and ab initio data over the entire range of simulated properties (less than 5 % deviation on structural properties and less than 10 % on mechanical properties for non-hydroxide minerals).
介绍了水泥基系统的通用形式电荷可极化力场 CementFF4。该力场包括以下物种：Ca、Si、O、H、Al、Zn、OH- 和 H2O：Ca、Si、O、H、Al、Zn、OH- 和 H2O。该力场是以往力场的重要扩展，并通过将结构特征、弹性常数、反应焓和振动状态密度与已知晶体的实验值和 ab initio 值进行比较而得到验证。由于托勃莫来石的 14 Å 结构与波特兰水泥的主要水化相硅酸钙水合物相似，因此受到了特别关注。在整个模拟特性范围内，结果与实验数据和 ab initio 数据非常吻合（非氢氧化物矿物的结构特性偏差小于 5%，机械特性偏差小于 10%）。
期刊介绍：
Cement and Concrete Research is dedicated to publishing top-notch research on the materials science and engineering of cement, cement composites, mortars, concrete, and related materials incorporating cement or other mineral binders. The journal prioritizes reporting significant findings in research on the properties and performance of cementitious materials. It also covers novel experimental techniques, the latest analytical and modeling methods, examination and diagnosis of actual cement and concrete structures, and the exploration of potential improvements in materials.
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