Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 124, Issue 33, Pages 18335-18345Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.0c04563
Keywords
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Funding
- National Science Foundation under the SusCHEM program [1410557]
- Division of Materials Research Ceramics Program, DMR-CER [1935604]
- National Science Foundation [1826122]
- U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists, Office of Science Graduate Student Research (SCGSR) program
- ORAU [DE-SC0014664]
- Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]
- COMPRES, the Consortium for Materials Properties Research in Earth Sciences under NSF [EAR 1606856]
- Direct For Mathematical & Physical Scien [1410557] Funding Source: National Science Foundation
- Directorate For Engineering [1826122] Funding Source: National Science Foundation
- Division Of Materials Research [1410557] Funding Source: National Science Foundation
- Div Of Civil, Mechanical, & Manufact Inn [1826122] Funding Source: National Science Foundation
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The mechanical and thermal properties of the gigatonnes of concrete produced annually are strongly affected by the anharmonicity of the chemical bonds in its main binding phase, nanocrystalline calcium-(alumino-)silicate-hydrate (C-(A-)S-H). Improvements in C-(A-)S-H design increasingly depend on simulations utilizing a set of effective interatomic forces known as CSH-FF, yet these assumptions have never been directly examined at the chemical bond level, and there is no guidance for their improvement. In this work, we use high-pressure Raman spectroscopy to directly measure bond anharmonicity in a representative series of C-(A-)S-H samples with varying composition and two natural model minerals, 14 angstrom tobermorite and xonotlite. We find that structural water molecules effectively scatter thermal energy, providing a heuristic for improving the thermal resistance of concrete. A comparison of experimental and calculated bond anharmonicities shows that a stiffer Si-O interaction would improve the transferability of CSH-FF to the thermal properties of C-(A-)S-H. High-pressure Raman spectroscopy is suggested to improve the calculations of C-S-H and to characterize other complex, nanocrystalline materials.
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