Molecular insights into ion and water transport in cementitious pore structures
Source abstract
Abstract
The durability of concrete is a crucial factor influencing its long-term performance and safety, with the transport properties of water and ions in cement hydration products playing a key role in this process. This study, based on molecular dynamics simulations, systematically investigates the transport behavior of water and salt solutions (NaCl, Na 2 SO 4 ) within the nanopores of three main cement hydration products: calcium silicate hydrate (CSH), ettringite (AFt), and portlandite (CH). The results reveal that aqueous solutions exhibit the highest mobility in AFt, followed by CSH and CH, with CH showing significant ion dissolution. Hydrophilicity-driven transport mechanisms and hydration layer formation via Ow-Hw-Ow-Ca interactions are identified. Furthermore, ion transport lags behind water transport, with Na 2 SO 4 solutions exhibiting stronger hindrance due to ion clustering. These findings enhance the molecular-scale understanding of transport phenomena in cement-based materials, providing solutions for the durability design and application of marine concrete.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Concrete and Cement Materials Research · Soil and Unsaturated Flow · Concrete Properties and Behavior
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (45)
Show source-provided references
1. Decarbonizing the cement and concrete industry: a systematic review of socio-technical systems, technological innovations, and policy options10.1016/j.rser.2023.113291 ↗
2. Inner superhydrophobic materials based on waste fly ash: microstructural morphology of microetching effects10.1016/j.compositesb.2023.111089 ↗
3. A review on the deterioration and approaches to enhance the durability of concrete in the marine environment10.1016/j.cemconcomp.2020.103695 ↗
4. Experimental and theoretical investigation of chloride ingress into concrete exposed to real marine environment10.1016/j.cemconcomp.2022.104511 ↗
5. A review on the durability of concrete-to-concrete bond in recent rehabilitated structures
6. A review of recent advances in the science and technology of seawater-mixed concrete10.1016/j.cemconres.2021.106666 ↗
7. Durability of concrete—Degradation phenomena involving detrimental chemical reactions10.1016/j.cemconres.2007.09.015 ↗
8. Deterioration of concrete under coupled aggressive actions associated with load, temperature and chemical attacks: a comprehensive review10.1016/j.conbuildmat.2022.126466 ↗
9. Durability of cement pastes exposed to external sulfate attack and leaching: physical and chemical aspects10.1016/j.cemconres.2018.11.006 ↗
10. Degradation mechanisms of cast-in-situ concrete subjected to internal-external combined sulfate attack10.1016/j.conbuildmat.2020.118683 ↗
11. The durability of asphalt mixture with the action of salt erosion: a review10.1016/j.conbuildmat.2021.125749 ↗
12. The effect of moisture transport on chloride penetration in concrete10.1016/j.conbuildmat.2016.08.124 ↗
13. Interaction between sulfate and chloride solution attack of concretes with and without fly ash10.1016/j.cemconres.2007.02.016 ↗
14. Mesoscopic numerical simulation of sulfate ion transport behavior in concrete based on a new damage model
15. Molecular dynamics simulation in concrete research: a systematic review of techniques, models and future directions
16. Water and chloride ions migration in porous cementitious materials: an experimental and molecular dynamics investigation10.1016/j.cemconres.2017.09.010 ↗
17. Molecular structure and dynamics of water on the surfaces of cement hydration products and associated minerals: nanoscale wettability behavior10.1016/j.apsusc.2024.162274 ↗
18. Molecular dynamics simulation of coupled water and ion adsorption in the nano-pores of a realistic calcium-silicate-hydrate gel10.1016/j.conbuildmat.2021.123961 ↗
19. Molecular dynamics study on coupled ion transport in aluminium-doped cement-based materials: effect of concentration10.1680/jadcr.22.00028 ↗
20. The role of deep learning in reducing computational cost when simulating chloride ion attack on hydrated calcium silicate with molecular dynamics10.1016/j.conbuildmat.2024.135257 ↗
21. Review of research on micromechanical properties of cement-based materials based on molecular dynamics simulation10.1016/j.conbuildmat.2021.125389 ↗
22. Molecular dynamics study on structural characteristics and mechanical properties of sodium aluminosilicate hydrate with immobilized radioactive Cs and Sr ions10.1016/j.clay.2023.107042 ↗
23. Molecular dynamics study on the structure and dynamics of NaCl solution transport in the nanometer channel of CASH gel10.1021/acssuschemeng.8b02126 ↗
24. Chloride ions transport and adsorption in the nano-pores of silicate calcium hydrate: experimental and molecular dynamics studies10.1016/j.conbuildmat.2016.09.110 ↗
25. Assessing the adsorption and diffusion behavior of multicomponent ions in saturated calcium silicate hydrate gel pores using molecular dynamics10.1021/acssuschemeng.9b06817 ↗
26. Molecular dynamics simulation study of the transport of pairwise coupled ions confined in CSH gel nanopores10.1016/j.conbuildmat.2021.126172 ↗
27. 35Cl NMR relaxation study of cement hydrate suspensions10.1016/S0008-8846(01)00595-6 ↗
28. Silicate chain formation in the nanostructure of cement-based materials10.1063/1.2796171 ↗
29. Crystallography open database–an open-access collection of crystal structures10.1107/S0021889809016690 ↗
30. Molecular structure and dynamics of water on the surface of cement hydration products: Wetting behavior at nanoscale10.1016/j.apsusc.2022.155713 ↗
31. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field10.1021/jp0363287 ↗
32. Sulfate anion in water: model structural, thermodynamic, and dynamic properties10.1021/j100075a027 ↗
33. Molecular dynamics simulation study on the hydrophobic mechanism of ettringite nanoporous channels modified by silane and silane/graphene oxide10.1016/j.apsusc.2023.156975 ↗
34. The dynamics of capillary flow10.1103/PhysRev.17.273 ↗
35. Water structure and properties at hydrophilic and hydrophobic surfaces10.1146/annurev-chembioeng-120919-114657 ↗
36. Glassy nature of water in an ultraconfining disordered material: the case of calcium− silicate− hydrate10.1021/ja107003a ↗
37. Thermodynamics of water confined in porous calcium-silicate-hydrates10.1021/la301738p ↗
38. Structural analysis of molecular materials using the pair distribution function10.1021/acs.chemrev.1c00237 ↗
39. Assimilating radial distribution functions to build water models with improved structural properties10.1021/acs.jcim.8b00166 ↗
40. Orbital overlapping through induction bonding overcomes the intrinsic delamination of 3D-printed cementitious binders10.1021/acsnano.0c02038 ↗
41. Insights on the molecular structure evolution for tricalcium silicate and slag composite: from 29Si and 27Al NMR to molecular dynamics10.1016/j.compositesb.2020.108401 ↗
42. Time-correlation functions and molecular motion10.1039/cs9780700089 ↗
43. Research on the critical chloride content of reinforcement corrosion in marine concrete—A review
44. Research progress in mechanisms, influence factors and improvement routes of chloride binding for cement composites
45. Physical modeling of the electrical double layer effects on multispecies ions transport in cement-based materials10.1016/j.cemconres.2008.06.003 ↗