ReaxFF metadynamics reveals the localized passivation effects of carbonate ion on tricalcium silicate surface hydration
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OpenAlex topics: Concrete and Cement Materials Research · CO2 Sequestration and Geologic Interactions · Microbial Applications in Construction Materials
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References (54)
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1. Sustainable development and climate change initiatives10.1016/j.cemconres.2007.09.008 ↗
2. Global carbon budget 202110.5194/essd-14-1917-2022 ↗
3. Improving the CO2 performance of cement, part I: utilizing life-cycle assessment and key performance indicators to assess development within the cement industry10.1016/j.jclepro.2014.01.083 ↗
4. Clean production and properties of geopolymer concrete; a review10.1016/j.jclepro.2019.119679 ↗
5. Global CO2 emissions from cement production10.5194/essd-10-195-2018 ↗
6. Fundamental understanding of carbonation curing and durability of carbonation-cured cement-based composites: a review
7. Activation of cement hydration with carbon dioxide
8. In-situ wet carbonation of steel slag powder paste made with carbonated water: interaction mechanism between carbonation and hydration10.1016/j.cemconcomp.2024.105677 ↗
9. Influence of silica fume and lime on belite-rich cement paste subjected to atmospheric and autoclave CO2 curing regime10.1016/j.conbuildmat.2024.136909 ↗
10. Microstructural evolution of belite-rich cement mortar subjected to water, carbonation, and hybrid curing regime10.1016/j.cemconcomp.2023.105028 ↗
11. Effects of CO2 surface treatment on strength and permeability of one-day-aged cement mortar10.1016/j.conbuildmat.2017.07.216 ↗
12. Pseudo-dynamic carbonation for concrete curing and carbon storage10.1504/IJMSI.2015.071108 ↗
13. Filler effects of CaCO3 polymorphs derived from limestone and seashell on hydration and carbonation of reactive magnesium oxide (MgO) cement (RMC)10.1016/j.cemconres.2022.107040 ↗
14. Effect of volcanic ash pozzolan or limestone replacement on hydration of Portland cement10.1016/j.conbuildmat.2018.11.193 ↗
15. Supplementary cementitious materials10.1016/j.cemconres.2010.12.001 ↗
16. Carbonation of wollastonite(001) competing hydration: microscopic insights from ion spectroscopy and density functional theory10.1021/am508313g ↗
17. Insight into the direct carbonation process of Ca2SiO4 based on ReaxFF MD simulation and experiments10.1016/j.cemconres.2024.107711 ↗
18. Atomistic mechanisms study of the carbonation reaction of CaO for high-temperature CO2 capture10.1016/j.apsusc.2020.147425 ↗
19. Carbonation reaction mechanisms of Portlandite predicted from enhanced ab initio molecular dynamics simulations10.3390/min11050509 ↗
20. Ab initio calculations of CO2 adsorption on β-C2S(100) and M3-C3S(001) surfaces: an exploration of early CO2 sequestration pathways10.1016/j.envres.2022.114412 ↗
21. Synthesis and characterisation of alites from reduced basic oxygen furnace slags10.1016/j.cemconres.2021.106518 ↗
22. Ab initio mechanism revealing for tricalcium silicate dissolution10.1038/s41467-022-28932-2 ↗
23. The initial stages of cement hydration at the molecular level
24. DFT-D study of single water adsorption on low-index surfaces of calcium silicate phases in cement10.1016/j.apsusc.2020.146255 ↗
25. Insight on tricalcium silicate hydration and dissolution mechanism from molecular simulations10.1021/acsami.5b02505 ↗
26. Molecular elucidation of cement hydration inhibition by silane coupling agents
27. Unravelling the dissolution dynamics of silicate minerals by deep learning molecular dynamics simulation: a case of dicalcium silicate10.1016/j.cemconres.2023.107092 ↗
28. Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first-principles calculations10.1002/qua.27338 ↗
29. Molecular quantification of the decelerated dissolution of tri-calcium silicate (C3S) due to surface adsorption10.1016/j.cemconres.2021.106682 ↗
30. Mineral dissolution mechanism of alite polymorphs from ReaxFF molecular dynamics and 29Si NMR investigations10.1016/j.apsusc.2024.159688 ↗
31. Initial hydration process of calcium silicates in Portland cement: a comprehensive comparison from molecular dynamics simulations10.1016/j.cemconres.2021.106576 ↗
32. Water’s behaviour on Ca-rich tricalcium silicate surfaces for various degrees of hydration: a molecular dynamics investigation10.1016/j.jpcs.2019.03.020 ↗
33. Force field for Tricalcium silicate and insight into nanoscale properties: cleavage, initial hydration, and adsorption of organic molecules10.1021/jp312815g ↗
34. Effect of interface properties between functionalized cellulose nanocrystals and tricalcium silicate on the early hydration mechanism of cement10.1016/j.colsurfa.2024.134552 ↗
35. Effect of citric-acid-modified chitosan (CAMC) on hydration kinetics of tricalcium silicate (C3S)10.1016/j.jmrt.2022.10.118 ↗
36. Umbrella sampling10.1002/wcms.66 ↗
37. Simulation of calcium carbonate nucleation processes in confined C-S-H nanopores with different calcium-silicon ratios10.1016/j.conbuildmat.2024.137157 ↗
38. Molecular insight into the influence of temperature and salt ion concentration on the formation of CaCO3 clusters in C-S-H gel10.1016/j.colsurfa.2024.135981 ↗
39. Effects of temperature and CO2 concentration on the early stage nucleation of calcium carbonate by reactive molecular dynamics simulations10.1063/5.0213151 ↗
40. Hydrophobic nanoconfinement enhances CO2 conversion to H2CO310.1021/acs.jpclett.3c00124 ↗
41. Probing carbon mineralization mechanisms in pore and bulk fluids by harnessing architected calcium silicates10.1021/acs.energyfuels.5c00121 ↗
42. Collective molecular-scale carbonation path in aqueous solutions with sufficient structural sampling: from CO2 to CaCO310.1063/5.0228805 ↗
43. Polymorphism of tricalcium silicate, the major compound of Portland cement clinker10.1016/j.cemconres.2004.12.004 ↗
44. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
45. The characterization, stability, and reactivity of synthetic calcium silicate surfaces from first principles10.1021/jp408325f ↗
46. ReaxFF: a reactive force field for hydrocarbons10.1021/jp004368u ↗
47. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales10.1016/j.cpc.2021.108171 ↗
48. Investigation of carbonation kinetics in carbonated cementitious materials by reactive molecular dynamics simulations10.1021/acssuschemeng.3c07814 ↗
49. Dynamics of confined reactive water in smectite clay–zeolite composites10.1021/ja208894m ↗
50. Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions10.1039/D1CP04790F ↗
51. PLUMED 2: new feathers for an old bird10.1016/j.cpc.2013.09.018 ↗
52. Well-tempered metadynamics: a smoothly converging and tunable free-energy method10.1103/PhysRevLett.100.020603 ↗
53. Hydration of the calcium ion. An EXAFS, large-angle X-ray scattering, and molecular dynamics simulation study10.1021/ja001533a ↗
54. Reaction-rate theory: fifty years after Kramers10.1103/RevModPhys.62.251 ↗