Understanding mineral reactivity using computer simulations at realistic pH

使用计算机模拟在实际 pH 值下了解矿物反应性

• 批准号: FT130100463
• 负责人: Prof Paolo Raiteri
• 金额: $ 41.47万
• 依托单位: Curtin University
• 依托单位国家: 澳大利亚
• 项目类别: ARC Future Fellowships
• 财政年份: 2013
• 资助国家: 澳大利亚
• 起止时间: 2013-12-31 至 2019-12-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/FT130100463
• 关键词: Understanding; mineral; reactivity; using; computer

The results of fundamental environmental and technological processes such as the production of alumina and the management of mine wastes largely depend on careful controlling the conditions at which the chemical reactions occur. Throughout this project, atomistic simulations will be used to unravel the effects of pH on the stability of minerals and to improve our knowledge of the dissolution and re-precipitation mechanisms of these materials. A better understanding of the basic science underpinning minerals’ reactivity will eventually translate into the development of new technologies and contribute to helping Australia’s advancement in developing a sustainable future as well as environment preservation and remediation.

基本的环境和技术过程的结果，如氧化铝的生产和矿山废物的管理，在很大程度上取决于仔细控制化学反应发生的条件。在整个项目中，原子模拟将用于揭示pH值对矿物稳定性的影响，并提高我们对这些材料的溶解和再沉淀机制的认识。更好地了解矿物反应性的基础科学最终将转化为新技术的开发，并有助于澳大利亚在发展可持续未来以及环境保护和修复方面取得进步。