Experimentally verified atomistic modelling of lime in construction materials

经过实验验证的建筑材料中石灰的原子模型

• 批准号: EP/K025597/1
• 负责人: Richard Ball
• 金额: $ 82.33万
• 依托单位: University of Bath
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2013
• 资助国家: 英国
• 起止时间: 2013 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FK025597%2F1
• 关键词: Experimentally; verified; atomistic; modelling; lime

Since antiquity the construction industry has been using lime based binders to manufacture mortars, plasters and renders...Despite this history there is still a lack of fundamental understanding of the hardening processes and how these influence time dependent mechanical properties. In addition dolomitic limes, containing magnesium, exhibit enhanced properties when compared to their pure lime counterparts, however there is limited knowledge of the underlying reasons.Lime based mortars are ideal candidates to replace cement mortars in many applications where lower strength is an advantage such as new build housing, forms of construction utilising organic fillers such as lime-hemp, and conservation and restoration applications. Indeed lime mortars offer many advantages over cement in terms of moisture permittivity, ability to accommodate movement, self-healing properties and ability to sequester carbon dioxide. Cementious binders are produced at much higher temperatures compared to lime and have large carbon dioxide emissions associated with their manufacture.Atomistic modelling provides a unique opportunity to probe these mechanisms at a fundamental level thereby elucidating the processes responsible for developing the properties of industrial importance. Many existing and past studies of building lime binders have focused on bulk properties for instance through large scale bulk property testing, whilst not taking into account atom level processes. In recent years the cement industry has employed atomistic modelling of hydrated silicates as a means of understanding material behaviour. Recent studies have demonstrated that the morphology and composition of a lime crystal can influence the carbonation process, and by association mechanical behaviour. In addition magnesium containing dolomitic limes show improved performance in many respects including strength development. Rate of carbonation is an extremely important issue as this can dictate the speed at which a building can be erected and therefore the associated costs. The ability to improve the carbonation rate and therefore hardening rate through control of composition and morphology will lead to enhanced products with better environmental credentials. In the first instance this proposal seeks to develop atomistic models to describe the important aspects of lime binder behaviour and validate these against laboratory samples. Atomistic models will generate Raman spectra and X-ray diffraction patterns for direct comparison with experimental measurements. These initial models will then be developed further to investigate firstly carbonation and then time dependent and plastic mechanical properties. Additionally the research will investigate the underlying reasons for the improved performance observed in magnesium containing dolomitic limes. The project is expected to bring long term benefits to the construction industry over the coming decades. In the shorter term industry will benefit through planned workshops and site visits which will showcase the application of atomistic modelling to lime manufacturers. The project will support the development of enhanced projects through the new knowledge gained.

由于古代建筑行业一直在使用基于石灰的粘合剂来制造迫击炮，灰泥和渲染剂……尽管历史悠久，但仍然缺乏对硬化过程的基本了解以及这些如何影响时间依赖时间的机械性能。此外，与其纯石灰相比，含有镁的白云母酸橙表现出增强的性能，但是对潜在原因的了解有限。基于基础的迫击炮是在许多应用中取代水泥迫击炮的理想候选者，在许多应用中，较低强度是一种优势，例如新的构建居民，例如新的建筑物，使用有机填充物的形式，例如利用有机填充物，例如利用有机填充物，例如石灰 - 核心和恢复和恢复和恢复和恢复。确实，石灰砂浆在水分介电常数，适应运动的能力，自我修复特性以及隔离二氧化碳的能力方面具有许多优势。与石灰相比，在更高的温度下产生固定的粘合剂，并且具有与其生产相关的二氧化碳排放量大。许多现有的和过去的建筑石灰粘合剂研究都集中在大规模散装特性测试中，而没有考虑原子水平的过程。近年来，水泥行业采用了水合硅酸盐的原子建模作为理解材料行为的一种手段。最近的研究表明，石灰晶体的形态和组成可以影响碳化过程，并通过缔合机械行为。另外，含有白云岩石镁的镁在包括强度发展在内的许多方面都表现出改善的性能。碳化速率是一个极为重要的问题，因为这可以决定建筑物可以建造的速度以及相关的成本。通过控制组成和形态来提高碳酸速率以及通过控制率加强速率的能力将导致具有更好的环境证书的增强产品。首先，该提案旨在开发原子模型，以描述石灰粘合剂行为的重要方面，并验证这些模型，以防止实验室样本。原子模型将生成拉曼光谱和X射线衍射模式，以直接与实验测量进行比较。然后将进一步开发这些初始模型，以研究首先进行碳酸化，然后进行时间依赖性和塑性机械性能。此外，该研究将研究在含有白云石柠檬镁中观察到的改善性能的基本原因。预计该项目将在未来几十年内为建筑业带来长期利益。在较短的学期中，行业将通过计划的研讨会和现场访问受益，这将展示原子建模在石灰制造商中的应用。该项目将通过获得的新知识来支持增强项目的发展。

项目成果

Environmental performance of nano-structured Ca(OH)2/TiO2 photocatalytic coatings for buildings

• DOI: 10.1016/j.buildenv.2015.05.028
• 发表时间: 2015-10-01
• 期刊: BUILDING AND ENVIRONMENT
• 影响因子: 7.4
• 作者: Nuno, Manuel;Pesce, Giovanni L.;Ball, Richard J.
• 通讯作者: Ball, Richard J.

Experimental Investigation for the Development and Validation of Atomistic Models in Construction

施工中原子模型的开发和验证实验研究

• 作者: Pesce, G

An experimental and computational study to resolve the composition of dolomitic lime

解析白云石石灰成分的实验和计算研究

• DOI: 10.1039/c5ra25451e
• 发表时间: 2016
• 期刊: RSC Advances
• 影响因子: 3.9
• 作者: Grant J

Lime based materials in construction. Experimental investigations for the development and validation of atomistic models

建筑中的石灰基材料。

• 作者: Ball R J

An atomistic building block description of C-S-H - Towards a realistic C-S-H model

• DOI: 10.1016/j.cemconres.2018.01.007
• 发表时间: 2018-05-01
• 期刊: CEMENT AND CONCRETE RESEARCH
• 影响因子: 11.4
• 作者: Mohamed, Aslam Kunhi;Parker, Stephen C.;Galmarini, Sandra
• 通讯作者: Galmarini, Sandra