Multiscale Mechanisms of Dissolution and Reactivity of Calcium Aluminosilicate Glasses: Towards Rational Design of Low-Carbon Cement Substitutes

铝硅酸钙玻璃溶解和反应性的多尺度机制:合理设计低碳水泥替代品

基本信息

  • 批准号:
    2101961
  • 负责人:
  • 金额:
    $ 42.37万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2021
  • 资助国家:
    美国
  • 起止时间:
    2021-05-15 至 2025-04-30
  • 项目状态:
    未结题

项目摘要

Cement, the binding agent of concrete, is the most widely used human-made material worldwide and is responsible for about 5 percent of global carbon emissions. Replacing cement in concrete has therefore emerged as one of the most effective strategies to mitigate the environmental impact of the concrete industry. The aim of this project is to formulate physics-based guidelines, using computer simulations and experimental testing, to advance the design of low-carbon cement substitute materials. Currently available low-carbon cement substitutes exhibit slow reactivity, and their availability continues to decline as the key supplier industries are phasing out for environmental reasons. The ability to predict and design the reactivity of low-carbon cement substitutes remains limited because of the poor understanding of the basic mechanisms that govern these reactions. This research aims to provide fundamental insight into the multiscale mechanisms that govern the reactivity of calcium aluminosilicate glasses, which are the main reactive phases in cement substitute materials. A comprehensive outreach plan developed in collaboration with local non-profit partners will also be implemented. The focus of the outreach plan is to promote scientific literacy and environmental leadership among K-12 students, especially those from underserved communities and underrepresented minorities in STEM. The goal of this research is to develop a fundamental understanding of the dissolution and reactivity of calcium aluminosilicate glasses as a function of glass structure and composition. The research will combine a multiscale framework based on density functional theory, molecular dynamics, and kinetic Monte Carlo simulations, together with glass characterization, dissolution measurements, and reactivity testing. This hybrid approach will bridge the gap between molecular-level understanding of glass reactivity and macroscopic reactivity measured in experiments. This research will result in the following outcomes: (1) full characterization of the reactivity spectrum of calcium aluminosilicate glasses at the molecular level, (2) fundamental understanding of the mechanisms that govern the dissolution behavior of calcium aluminosilicate glasses at the mesoscale, and (3) comprehensive understanding of the relationship between glass structure/composition, dissolution, and reactivity for a wide range of glass compositions. The findings from this work will shed light into the reactivity of disordered materials, which has broad cross-disciplinary applications, and will pave the way for the rational design of highly reactive low-carbon cement substitutes, a key step towards sustainable concrete.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
水泥是混凝土的粘合剂,是世界上使用最广泛的人造材料,占全球碳排放量的5%左右。因此,在混凝土中替换水泥已成为减轻混凝土行业对环境影响的最有效策略之一。该项目的目的是制定基于物理的指导方针,利用计算机模拟和实验测试,推进低碳水泥替代材料的设计。目前可用的低碳水泥替代品表现出缓慢的反应性,并且随着主要供应商行业出于环境原因逐步淘汰,它们的可用性继续下降。预测和设计低碳水泥替代品的反应性的能力仍然有限,因为对控制这些反应的基本机制了解不足。本研究旨在为控制铝硅酸钙玻璃反应性的多尺度机制提供基本见解,铝硅酸钙玻璃是水泥替代材料中的主要反应相。还将执行与当地非营利伙伴合作制定的全面外联计划。外展计划的重点是提高K-12学生的科学素养和环境领导力,特别是那些来自服务不足的社区和STEM中代表性不足的少数民族的学生。本研究的目的是发展对铝硅酸钙玻璃的溶解和反应性作为玻璃结构和成分的功能的基本理解。该研究将结合基于密度泛函理论、分子动力学和动力学蒙特卡罗模拟的多尺度框架,以及玻璃表征、溶解测量和反应性测试。这种混合方法将弥合分子水平上对玻璃反应性的理解与实验中测量的宏观反应性之间的差距。本研究将取得以下成果:(1)在分子水平上全面表征铝硅酸钙玻璃的反应谱;(2)在中尺度上对铝硅酸钙玻璃溶解行为的机理有基本的了解;(3)对玻璃结构/组成、溶解和反应性之间的关系有全面的了解。这项工作的发现将揭示无序材料的反应性,这具有广泛的跨学科应用,并将为合理设计高活性低碳水泥替代品铺平道路,这是迈向可持续混凝土的关键一步。该奖项反映了美国国家科学基金会的法定使命,并通过使用基金会的知识价值和更广泛的影响审查标准进行评估,被认为值得支持。

项目成果

期刊论文数量(6)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Chemical transformations and transport phenomena at interfaces
Recent developments in reactivity testing of supplementary cementitious materials
辅助胶凝材料反应性测试的最新进展
  • DOI:
    10.21809/rilemtechlett.2021.150
  • 发表时间:
    2021
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Suraneni, Prannoy
  • 通讯作者:
    Suraneni, Prannoy
Kinetic Monte Carlo Study on the Role of Heterogeneity in the Dissolution Kinetics of Glasses
  • DOI:
    10.1021/acs.jpcc.3c01123
  • 发表时间:
    2023-04
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Luis Ruiz Pestana;Swathi Shantha Raju;Chaitanya Guntoorkar;P. Suraneni
  • 通讯作者:
    Luis Ruiz Pestana;Swathi Shantha Raju;Chaitanya Guntoorkar;P. Suraneni
Insights from molecular dynamics into the chemistry-structure relationships of calcium aluminosilicate glasses
从分子动力学洞察铝硅酸钙玻璃的化学结构关系
  • DOI:
    10.1016/j.jnoncrysol.2023.122545
  • 发表时间:
    2023
  • 期刊:
  • 影响因子:
    3.5
  • 作者:
    Liu, Meili;Panda, Subhashree;Suraneni, Prannoy;Ruiz Pestana, Luis
  • 通讯作者:
    Ruiz Pestana, Luis
Mechanisms and energetics of calcium aluminosilicate glass dissolution through ab initio molecular dynamics-metadynamics simulations
通过从头算分子动力学-元动力学模拟研究铝硅酸钙玻璃溶解的机理和能量学
  • DOI:
    10.1038/s41529-024-00445-x
  • 发表时间:
    2024
  • 期刊:
  • 影响因子:
    5.1
  • 作者:
    Liu, Meili;Ruiz Pestana, Luis
  • 通讯作者:
    Ruiz Pestana, Luis
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Luis Ruiz Pestana其他文献

Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03524a
能量景观的动态反转促进二元混合物的非平衡自组装† †提供电子补充信息 (ESI),请参阅 DOI:10.1039/c7sc03524a。
  • DOI:
  • 发表时间:
    2018
  • 期刊:
  • 影响因子:
    8.4
  • 作者:
    Luis Ruiz Pestana;Natalie Minnetian;L. Lammers;T. Head‐Gordon
  • 通讯作者:
    T. Head‐Gordon
Electrogenic dynamics of biofilm formation: Correlation between genetic expression and electrochemical activity in emBacillus subtilis/em
生物膜形成的电动力学:枯草芽孢杆菌中基因表达与电化学活性之间的相关性
  • DOI:
    10.1016/j.bios.2025.117218
  • 发表时间:
    2025-05-15
  • 期刊:
  • 影响因子:
    10.500
  • 作者:
    Adel Yavarinasab;Jerry He;Abhirup Mookherjee;Nikhil Krishnan;Luis Ruiz Pestana;Diana Fusco;Dan Bizzotto;Carolina Tropini
  • 通讯作者:
    Carolina Tropini
Composition-structure relationships for calcium aluminosilicate glasses
  • DOI:
    10.1617/s11527-025-02693-y
  • 发表时间:
    2025-06-25
  • 期刊:
  • 影响因子:
    3.900
  • 作者:
    Subhashree Panda;Meili Liu;Rudra N. Purusottam;Jamie D. Walls;Luis Ruiz Pestana;Prannoy Suraneni
  • 通讯作者:
    Prannoy Suraneni
Effect of Recycled Foundry Sand on the Workability and Mechanical Properties of Mortar
铸造再生砂对砂浆和易性及力学性能的影响
  • DOI:
    10.3390/app13063436
  • 发表时间:
    2023
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Gilberto García Del Ángel;J. Sainz;P. Tamayo;A. Cimentada;René Cabrera;Luis Ruiz Pestana;C. Thomas
  • 通讯作者:
    C. Thomas
Liquid channels within B. subtilis biofilms allow the escape of trapped clones and population rescue
枯草芽孢杆菌生物膜内的液体通道允许被捕获的克隆逃脱并拯救种群
  • DOI:
    10.1101/2023.07.20.549970
  • 发表时间:
    2023
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Nikhil P. Krishnan;Joseph Knight;Abhirup Mookherjee;Luis Ruiz Pestana;D. Fusco
  • 通讯作者:
    D. Fusco

Luis Ruiz Pestana的其他文献

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