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Molecular Dynamics Simulation of C-S-H/γ-FeOOH Interfacial Bonding Behaviour in an Erosive Environment
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Yan-qi CHEN, Bin MA*, Yan-feng WEI, Yun-fan CHU
Science Technology and Engineering | 2025, 25(13) : 5544 - 5551
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Science Technology and Engineering | 2025, 25(13): 5544-5551
Papers·Architectural Science
Molecular Dynamics Simulation of C-S-H/γ-FeOOH Interfacial Bonding Behaviour in an Erosive Environment
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Yan-qi CHEN, Bin MA*, Yan-feng WEI, Yun-fan CHU
Affiliations
  • School of Architecture and Transportation Engineering, Guilin University of Electronic Technology, Guilin 541004, China
Published: 2025-05-08 doi: 10.12404/j.issn.1671-1815.2404614
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Molecular dynamics method is adopted to investigate the effect of different NaCl solutions concentrations on the bonding properties of the calcium silicate hydrate/γ-FeOOH(C-S-H/γ-FeOOH) interface. The effect mechanism of NaCl solution concentration is revealed from the interface ion evolution, radial distribution function, particle strength distribution, interaction energy and mechanical properties. The results show that as the concentration of NaCl solution increases, interlayer Ca h 2 + ions separate from the surface of C-S-H and diffuse to the interlayer solution, Na+ ions enter the C-S-H layer. Ca h 2 + ions adsorb Cl- ions in the solution, resulting in the ion clusters of Ca h 2 + and Cl- on the surface of C-S-H. In addition, the γ-FeOOH surface hydroxyl oscillation provides adsorption points for Na + ions, resulting in the increase of Na+ ions on the γ-FeOOH surface. When the NaCl solution concentration increased, the RDF peak of Cah—Os gradually decreased and the radial distribution function(RDF) peak of Cah—Ow, Cah—Cl, and Na—Os gradually increases, consistent with the ionic strength distribution. Where, Os is the oxygen on the silicon chain in C-S-H, and Ow is the oxygen in the interlayer solution water. Ca h 2 + ions form ionic bonds with Ow in water, leading to a reduction of Cah—Os ionic bonds on the C-S-H surface. Since the strength and stability of Cah—Os ionic bond are better than that of Cah—Ow,therefore, the C-S-H/γ-FeOOH interfacial interaction energy and peak stress both show a decreasing trend with the increase of NaCl solution concentration.

C-S-H  /  γ-FeOOH  /  NaCl solution  /  bonding properties  /  molecular dynamics
Yan-qi CHEN, Bin MA, Yan-feng WEI, Yun-fan CHU. Molecular Dynamics Simulation of C-S-H/γ-FeOOH Interfacial Bonding Behaviour in an Erosive Environment[J]. Science Technology and Engineering, 2025 , 25 (13) : 5544 -5551 . DOI: 10.12404/j.issn.1671-1815.2404614
Year 2025 volume 25 Issue 13
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doi: 10.12404/j.issn.1671-1815.2404614
  • Receive Date:2024-06-20
  • Online Date:2025-07-09
  • Published:2025-05-08
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  • Received:2024-06-20
  • Revised:2025-02-05
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    School of Architecture and Transportation Engineering, Guilin University of Electronic Technology, Guilin 541004, China
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表12种不同金属材料的力学参数

Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)

Genus
种数
Number of
species
占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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