Is there a future for 43Ca nuclear magnetic resonance in cement science?†

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL Physical Chemistry Chemical Physics Pub Date : 2025-04-09 DOI:10.1039/D5CP00491H

Ziga Casar, Davide Tisi, Samuel J. Page, H. Chris Greenwell and Franco Zunino

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Abstract

Calcium and silicon are critical components of cement. While ²⁹Si nuclear magnetic resonance (NMR) is widely used in cement science, ⁴³Ca NMR has received comparatively less attention given the experimental challenges associated with it. To investigate the potential of ⁴³Ca NMR in cement research, a density functional theory study was carried out. The study focused on distinct calcium sites within the calcium silicate hydrate (C–S–H) structure. Four unique calcium sites were identified, each predicted to display distinct ⁴³Ca chemical shifts due to differences in their local environments. These findings were used to generate theoretical ⁴³Ca NMR spectra for C–S–H. Furthermore, theoretical ⁴³Ca NMR spectra for the hydration reaction of triclinic tricalcium silicate were developed, illustrating the potential of ⁴³Ca NMR for tracking the hydration process in multiphase systems.

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43Ca 核磁共振在水泥科学中的应用前景如何？

钙和硅是水泥的关键成分。29Si核磁共振（NMR）在水泥科学中得到了广泛的应用，而43Ca核磁共振由于其相关的实验挑战而受到的关注相对较少。为了研究43Ca核磁共振在水泥研究中的潜力，进行了密度泛函理论研究。该研究的重点是水合硅酸钙（C-S-H）结构中不同的钙位点。发现了四个独特的钙位点，由于当地环境的差异，每个位点预计会显示不同的43Ca化学位移。这些发现被用于生成C-S-H的理论43Ca NMR谱。此外，建立了三斜型硅酸三钙水化反应的43Ca NMR理论谱，说明了43Ca NMR在多相体系中跟踪水化过程的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.