Influence of Pore Size and Fatigue Loading on NaCl Transport Properties in C-S-H Nanopores: A Molecular Dynamics Simulation
| Autor: | Jianke Fang, Yufeng Song, Yidong Xu, Qingyu Cao, Weiguo You, Yao Wang |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Materials science
pore diameter Diffusion 0211 other engineering and technologies 02 engineering and technology c-s-h Chloride lcsh:Technology Microscopic scale Article Ion Molecular dynamics 021105 building & construction fatigue loading medicine Molecule General Materials Science Composite material diffusion coefficient lcsh:Microscopy lcsh:QC120-168.85 lcsh:QH201-278.5 lcsh:T 021001 nanoscience & nanotechnology Nanopore molecular dynamics simulation lcsh:TA1-2040 Particle lcsh:Descriptive and experimental mechanics lcsh:Electrical engineering. Electronics. Nuclear engineering 0210 nano-technology lcsh:Engineering (General). Civil engineering (General) lcsh:TK1-9971 medicine.drug |
| Zdroj: | Materials, Vol 13, Iss 3, p 700 (2020) Materials Volume 13 Issue 3 |
| ISSN: | 1996-1944 |
| Popis: | The transport properties of chloride ions in cement-based materials are one of the major deterioration mechanisms for reinforced concrete (RC) structures. This paper investigates the influence of pore size and fatigue loading on the transport properties of NaCl in C-S-H nanopores using molecular dynamics (MD) simulations. Molecular models of C-S-H, NaCl solution, and C-S-H nanopores with different pore diameters are established on a microscopic scale. The distribution of the chloride ion diffusion rate and the diffusion coefficient of each particle are obtained by statistically calculating the variation of atomic displacement with time. The results indicate that the chloride ion diffusion rate perpendicular to C-S-H nanopores under fatigue loading is 4 times faster than that without fatigue loading. Moreover, the diffusion coefficient of water molecules and chloride ions in C-S-H nanopores increases under fatigue loading compared with those without fatigue loading. The diffusion coefficient of water molecules in C-S-H nanopores with a pore size of 3 nm obtained from the MD simulation is 1.794 × 10&minus 9 m2/s, which is slightly lower than that obtained from the experiment. |
| Databáze: | OpenAIRE |
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