Assessment of the reactivity and hydration of Portland cement clinker phases from atomistic simulation: A critical review
Source abstract
Abstract
Over the last decade, atomistic simulations were increasingly employed to describe cementitious materials properties. As a complement to experimental measurements, they have improved our understanding of anhydrous and hydrated phases. This article reviews most of the principal investigations based on density functional theory, molecular dynamics, and related methods to assess the reactivity and hydration of Portland cement clinker phases at the nanoscale. Finally, the limitations of these methods are discussed, and alternative approaches and challenges are introduced. © 2022 Elsevier Ltd
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Research context
OpenAlex topics: Concrete and Cement Materials Research · Concrete Properties and Behavior · Corrosion Behavior and Inhibition
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References (100+)
Show source-provided references
1. Hydration of cementitious materials, present and future10.1016/j.cemconres.2011.03.026 ↗
2. Advances in understanding cement hydration mechanisms10.1016/j.cemconres.2019.105823 ↗
3. Mechanisms of cement hydration10.1016/j.cemconres.2010.09.011 ↗
4. Advances in dissolution understanding and their implications for cement hydration10.21809/rilemtechlett.2017.47 ↗
5. Dissolution theory applied to the induction period in alite hydration10.1016/j.cemconres.2010.01.012 ↗
6. A new view on the kinetics of tricalcium silicate hydration10.1016/j.cemconres.2016.04.009 ↗
7. Morpho-topological investigation of the mechanisms and kinetic regimes of alite dissolution10.1016/j.cemconres.2015.06.001 ↗
8. The atomic-level structure of cementitious calcium silicate hydrate10.1021/acs.jpcc.7b02439 ↗
9. Two-step nucleation process of calcium silicate hydrate, the nanobrick of cement10.1021/acs.chemmater.7b04245 ↗
10. Inhomogeneous electron gas10.1103/PhysRev.136.B864 ↗
11. Self-consistent equations including exchange and correlation effects10.1103/PhysRev.140.A1133 ↗
12. Cemff : a force field database for cementitious materials including validations, applications and opportunities10.1016/j.cemconres.2017.09.003 ↗
13. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field10.1021/jp0363287 ↗
14. Advances in Clayff molecular simulation of layered and nanoporous materials and their aqueous interfaces10.1021/acs.jpcc.1c04600 ↗
15. Empirical force fields for complex hydrated calcio-silicate layered materials10.1039/C0CP00516A ↗
16. Potential models for ionic oxides10.1088/0022-3719/18/6/010 ↗
17. Bridging hydrodyl groups in zeolitic catalysts: a computer simulation of their structure, vibrational properties and acidity in protonated faujasites (HY zeolites)10.1016/0009-2614(92)90030-Q ↗
18. New forcefields for modeling biomineralization processes10.1021/jp071887p ↗
19. Atomistic simulation of dislocations, surfaces and interfaces in MgO, journal of the chemical society10.1039/ft9969200433 ↗
20. Effect of chemisorption and physisorption of water on the surface structure and stability of alpha-alumina10.1111/j.1151-2916.1999.tb02225.x ↗
21. Thermodynamically consistent force fields for the assembly of inorganic, organic, and biological nanostructures: the INTERFACE force field10.1021/la3038846 ↗
22. ReaxFF: a reactive force field for hydrocarbons10.1021/jp004368u ↗
23. The ReaxFF reactive force-field: development, applications and future directions10.1038/npjcompumats.2015.11 ↗
24. Hydration of calcium oxide surface predicted by reactive force field molecular dynamics10.1021/la204338m ↗
25. A reactive molecular dynamics simulation of the silica-water interface10.1063/1.3407433 ↗
26. Confined water dissociation in microporous defective silicates: mechanism, dipole distribution, and impact on substrate properties10.1021/ja209152n ↗
27. Atomistic simulation of the dissociative adsorption of water on calcite surfaces10.1021/jp034201b ↗
28. Free energy of adsorption of water and metal ions on the 104 calcite surface10.1021/ja0487776 ↗
29. Molecular dynamics simulations of the interactions between water and inorganic solids10.1039/b415633c ↗
30. Is the calcite–water interface understood? Direct comparisons of molecular dynamics simulations with specular X-ray reflectivity data10.1021/jp310943s ↗
31. Calcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite–water interface10.1039/c2cp42290e ↗
32. Variations in calcite growth kinetics with surface topography: molecular dynamics simulations and process-based growth kinetics modelling10.1039/c3ce40249e ↗
33. Derivation of an accurate force-field for simulating the growth of calcium carbonate from aqueous solution: a new model for the calcite-water interface10.1021/jp910977a ↗
34. Molecular dynamics study of calcite, hydrate and the temperature effect on CO2transport and adsorption stability in geological formations10.1080/00268976.2012.679629 ↗
35. A reactive force field for aqueous-calcium carbonate systems10.1039/c1cp21034c ↗
36. Force field for calcium sulfate minerals to predict structural, hydration, and interfacial properties10.1016/j.cemconres.2020.106262 ↗
37. Interaction of water with the gypsum (010) surface: structure and dynamics from nonlinear vibrational spectroscopy and ab initio molecular dynamics10.1021/jacs.8b09907 ↗
38. Water and carbon dioxide adsorption at olivine surfaces10.1016/j.chemgeo.2013.10.004 ↗
39. Hydration mechanism of reactive and passive dicalcium silicate polymorphs from molecular simulations10.1021/acs.jpcc.5b05257 ↗
40. Taylor · 1997
41. Polymorphism of tricalcium silicate and its solid solutions10.1111/j.1151-2916.1967.tb15009.x ↗
42. Microscopic study on the polymorphism of Ca3SiO510.1016/0008-8846(78)90020-0 ↗
43. Plank · 2020 · 130 · 105957
44. The influence of the alite polymorphism on the strength of the Portland cement10.1016/S0008-8846(02)00756-1 ↗
45. Research on the formation of M1-type alite doped with MgO and SO 3 —a route to improve the quality of cement clinker with a high content of MgO10.1016/j.conbuildmat.2018.06.078 ↗
46. Phase identification of alite in Portland cement clinker10.1016/0008-8846(82)90103-X ↗
47. Relationship of processing parameters to clinker properties; influence of minor components
48. Incorporation of minor constituents into Portland cement tricalcium silicate: bond valence assessment of the alite M1 polymorph crystal structure using synchrotron XRPD data10.1016/j.cemconres.2020.106125 ↗
49. Synergistic use of industrial solid wastes to prepare belite-rich sulphoaluminate cement and its feasibility use in repairing materials10.1016/j.conbuildmat.2020.120201 ↗
50. Comprehensive evaluation of formation kinetics in preparation of ternesite from different polymorphs of Ca2SiO410.1016/j.jssc.2020.121725 ↗
51. High-performance cement matrices based on calcium sulfoaluminate–belite compositions10.1016/S0008-8846(01)00649-4 ↗
52. Structural investigation of Ye’elimite, Ca4Al6O12SO4, by 27Al MAS and MQMAS NMR at different magnetic fields10.1021/acs.jpcc.8b02497 ↗
53. Belite cements and their activation10.1016/j.cemconres.2020.106319 ↗
54. Reactivity and phase composition of ca 2 SiO 4 binders made by annealing of alpha-dicalcium silicate hydrate10.1016/j.cemconres.2014.08.009 ↗
55. The hydration of - and H-dicalcium silicates: an X-ray spectromicroscopic study10.1021/acssuschemeng.8b05060 ↗
56. Understanding and controlling the reactivity of the calcium silicate phases from first principles10.1021/cm203127m ↗
57. Understanding why alite is responsible of the main mechanical characteristics in Portland cement10.1016/j.cemconres.2019.105916 ↗
58. Density functional approach to the frontier-electron theory of chemical reactivity10.1021/ja00326a036 ↗
59. Perspective on ”Density functional approach to the frontier-electron theory of chemical reactivity”, Theoretical chemistry accounts: theory, computation, and modeling10.1007/s002149900093 ↗
60. Relation between reactivity and electronic structure for L-, - and -dicalcium silicate: a first-principles study10.1016/j.cemconres.2013.12.004 ↗
61. First-principles calculations on polymorphs of dicalcium silicate—belite, a main component of Portland cement10.1021/acs.jpcc.8b10045 ↗
62. Redetermination of the structure of -dicalcium silicate10.1107/S0567740877006918 ↗
63. Cation substitution induced reactivity variation on the tricalcium silicate polymorphs determined from first-principles calculations10.1016/j.conbuildmat.2019.05.005 ↗
64. Structural, electronic, and mechanical properties of calcium aluminate cements: insight from first-principles theory10.1016/j.conbuildmat.2020.120259 ↗
65. Manzano · 2009
66. Recent advances in modeling for cementitious materials10.1016/j.cemconres.2011.03.014 ↗
67. Mechanisms and parameters controlling the tricalcium aluminate reactivity in the presence of gypsum10.1016/j.cemconres.2007.06.001 ↗
68. Application of first-principles theory in ferrite phases of cemented paste backfill10.1016/j.mineng.2019.01.011 ↗
69. Electronic and elastic properties of brownmillerite10.1088/2053-1591/ab61a1 ↗
70. Impact of chemical impurities on the crystalline cement clinker phases determined by atomistic simulations10.1021/cg200212c ↗
71. Predicting electronic structure in tricalcium silicate phases with impurities using first-principles10.1021/jp510597e ↗
72. Influence of (Al, fe, Mg) impurities on triclinic Ca3SiO5: interpretations from DFT calculations10.1021/cg401647f ↗
73. Ion-specific effects influencing the dissolution of tricalcium silicate10.1016/j.cemconres.2014.02.006 ↗
74. Early hydration of tricalcium silicate III. control of the induction period10.1016/0008-8846(81)90035-1 ↗
75. Influence of combined doping of tricalcium silicate with MgO, Al2O3 and Fe2O3: synthesis, grindability, X-ray diffraction and 29Si NMR10.1617/s11527-008-9360-3 ↗
76. Misfit stresses caused by atomic size mismatch: the origin of doping-induced destabilization of dicalcium silicate10.1021/acs.cgd.5b01740 ↗
77. Comprehending the occupying preference of manganese substitution in crystalline cement clinker phases: a theoretical study10.1016/j.cemconres.2018.04.003 ↗
78. Atomic-level insights into the influence of zinc incorporation on clinker hydration reactivity10.1016/j.oceram.2020.100004 ↗
79. Revealing the substitution preference of zinc in ordinary Portland cement clinker phases: a study from experiments and DFT calculations
80. Zinc oxide in cement clinkering: part 1. Systems CaO—ZnO—Al2O3and CaO—ZnO—Fe2O310.1680/adcr.1998.10.1.25 ↗
81. The stability of ionic crystal surfaces10.1088/0022-3719/12/22/036 ↗
82. Insight on tricalcium silicate hydration and dissolution mechanism from molecular simulations10.1021/acsami.5b02505 ↗
83. Force field for tricalcium silicate and insight into nanoscale properties: cleavage, initial hydration, and adsorption of organic molecules10.1021/jp312815g ↗
84. Polar oxide surfaces10.1088/0953-8984/12/31/201 ↗
85. Morphology prediction of portlandite: atomistic simulations and experimental research10.1016/j.apsusc.2019.144296 ↗
86. Water adsorption on the -dicalcium silicate surface from DFT simulations10.3390/min8090386 ↗
87. The characterization, stability, and reactivity of synthetic calcium silicate surfaces from first principles10.1021/jp408325f ↗
88. Electronic origin of doping-induced enhancements of reactivity: case study of tricalcium silicate10.1021/acs.jpcc.5b08286 ↗
89. Polymorphism of tricalcium silicate, the major compound of Portland cement clinker10.1016/j.cemconres.2004.12.004 ↗
90. Crystal structure of tricalcium silicate from a Portland cement clinker and its application to quantitative XRD analysis
91. Water’s behaviour on ca-rich tricalcium silicate surfaces for various degrees of hydration: a molecular dynamics investigation10.1016/j.jpcs.2019.03.020 ↗
92. Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations10.1016/j.cemconres.2020.106269 ↗
93. Tricalcium silicate Ca3SiO5 superstructure analysis: a route towards the structure of the M1 polymorph10.1524/zkri.2012.1425 ↗
94. Crystal structure of the tricalcium silicate (CaOSiO)=CS
95. Improvement in reactivity and grindability of belite-rich cement by remelting reaction10.1111/j.1151-2916.1999.tb02059.x ↗
96. Refinement of the structure of -Ca2SiO410.1107/S0567740871003030 ↗
97. Refinement of the crystal structure of -Ca2SiO410.1016/0008-8846(80)90070-8 ↗
98. The crystal structure of tricalcium aluminate, Ca3Al2O610.1107/S0567740875003639 ↗
99. A force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution10.1039/C4DT00438H ↗
100. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗