Effect of temperature on the capillary transport of sodium sulfate solution in calcium silicate hydrate nanopore: A molecular dynamics study

Wang, Fengjuan; Zhang, Yu; Jiang, Jinyang; Yin, Bing; Li, Zongjin

doi:10.1016/j.conbuildmat.2019.117111

Cited by 23 publications

(8 citation statements)

References 41 publications

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“…According to the lattice model present in Figure 3 Table 1, the calculated parameters (a = 5.57 Å, b = 6.81 Å, c = 9.37 Å, α = γ = 90.00°, β = 94.66°) are basically the same as the theoretical parameters. The error is less than 2%, which confirms the accuracy of the model [41].…”

Section: Crystal Structure and Lattice Parameterssupporting

confidence: 68%

“…Comparing the Ca 2+ substitution in [CaO 6 ] or [CaO 8 ], the lattice deformation and hydraulic reactivity are more significant in Ba 2 -C 2 S and Ba 22 -C 2 S. The low hydraulic reactivity of β-C 2 S is ascribed to two aspects, one is the H 2 O molecules cannot enter the cavity in the β-C 2 S island structure, the other is that Ca attached to the tetrahedron [SiO 4 ] is not easily dissolved out [28,42]. Pritts et al [43] have found that Ba, Fe, Al, and Pb doped in β-C 2 S clinkers can reduce crystalline symmetry and increase the hydraulic reactivity [40][41][42][43][44]. Due to the limitations of microscopic characterization methods, the correlation between the mechanism of hydration kinetics and the crystallographic structure of Ba-doped C 2 S remains to be further studied; therefore, the electronic structure Badoped C 2 S is further studied in the following.…”

Section: Crystal Structure and Lattice Parametersmentioning

confidence: 99%

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Hydration activity, crystal structural, and electronic properties studies of Ba-doped dicalcium silicate

Chi

Zhang

Qiu

et al. 2020

Nanotechnology Reviews

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High belite cement has a wide application potential due to its low energy consumption, low CO2 emission, and excellent durability performance. Due to the low hydration rate and strength development at an early age, the activation of beta-dicalcium silicate (β-C2S) crystallographic structure is essential to improve the early strength of high belite cement. In this study, the β-C2S phase is activated by dissolving Ba2+ ions into the crystal lattice to improve the hydration rate. Unlike the traditional analysis methods of thermodynamics and dynamics theory, the first principle and density functional theory were applied to study the effect of Ba2+ ions on the activation of β-C2S, especially on the crystallographic structure, lattice parameters, and electronic structure change. The crystallographic structure of β-C2S can be activated by doping Ba atom and the crystal formation energy increases and the bandgap between VBM and CBM become narrow in the activated β-C2S crystallographic structure. Comparing the Ca2+ substitution in [CaO6] or [CaO8], the lattice deformation and hydraulic reactivity is more significant in Ba2-C2S and Ba22-C2S. The first principle and density functional theory explains the change of the electronic structure of the activated crystallographic structure and provides a theoretical basis for the purposeful design of material structures.

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Section: Crystal Structure and Lattice Parameterssupporting

confidence: 68%

Section: Crystal Structure and Lattice Parametersmentioning

confidence: 99%

Hydration activity, crystal structural, and electronic properties studies of Ba-doped dicalcium silicate

Chi

Zhang

Qiu

et al. 2020

Nanotechnology Reviews

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“…As shown in Figure , the diffusion coefficient of water in PEG/C–S–H decreases sharply from 0 to about 500 ps, and then the value is stabilized. This is related to the viscosity of the channel . However, in the other two channels, before 750 ps, the diffusion coefficient shows a trend of first increase and then decrease, followed by a small range of fluctuations, which is related to the functional groups in the polymers.…”

Section: Results and Discussionmentioning

confidence: 95%

“…This is related to the viscosity of the channel. 52 However, in the other two channels, before 750 ps, the diffusion coefficient shows a trend of first increase and then decrease, followed by a small range of fluctuations, which is related to the functional groups in the polymers. Hydroxyl and carboxyl groups in polymers will attract water molecules by forming H-bonds to speed up the transport; however, alkane groups such as methyl groups in polymers also show hydrophobicity.…”

Section: Methodsmentioning

confidence: 98%

Water Transport Mechanisms of Poly(acrylic acid), Poly(vinyl alcohol), and Poly(ethylene glycol) in C–S–H Nanochannels: A Molecular Dynamics Study

Gao

Hou

et al. 2020

J. Phys. Chem. B

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The transport properties of water molecules in nanochannels are critical to the durability of porous materials. In this article, molecular dynamics simulations are used to study the effects of poly(acrylic acid) (PAA), poly(vinyl alcohol) (PAA), and poly(ethylene glycol) (PEG) on the durability of modified cement-based materials. By establishing ideal composite nanopores, the absorption of water molecules in the channel is simulated. The results show that PEG has the best water-blocking effect under the same simulated conditions, followed by PVA, and PAA is the most unfavorable. This difference in the water-blocking effect can be explained by two factors. On the one hand, hydrophobic alkane groups in these polymers can inhibit water molecule transport. A large number of −COOH and −OH functional groups in PAA and PVA will form a complex H-bond network with the water molecules in the nanopore, dragging the water molecules forward, thereby speeding up the water molecule transmission to a certain extent. However, PEG, which mainly contains low-polar oxygen (C–O–C), has weak hydrogen bonding with water molecules, so the water-blocking effect is more obvious. On the other hand, the van der Waals interaction and the electrostatic interaction mainly derived from Op–Caw–Os can ensure the absorption of the polymer on the C–S–H surface during the transport process. The −COOH in PAA ensures its strongest absorption. But PVA and PEG will morphologically agglomerate during the water absorption, occupying pores and hindering the transport of water molecules.

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“…The durability of C-S-H gel has been understood at molecular level, while there is no relevant research about MKP. [33][34][35][36] Therefore, the interfacial model between sodium chloride solution and MKP, the main hydration product of MPC, was established by molecular dynamics method. The interaction of water, ions and MKP interface was analyzed and the following characteristics of the interface model are obtained: (1) the structural characteristics of water molecules at solid-liquid interface, (2) the adsorption of ions by the MKP crystal surface, (3) the dynamic properties of ions.…”

Section: Introductionmentioning

confidence: 99%

Nanoscale insight on the durability of magnesium phosphate cement: a molecular dynamics study

Zhang

Hou

et al. 2020

RSC Adv.

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Effect of temperature on the capillary transport of sodium sulfate solution in calcium silicate hydrate nanopore: A molecular dynamics study

Cited by 23 publications

References 41 publications

Hydration activity, crystal structural, and electronic properties studies of Ba-doped dicalcium silicate

Hydration activity, crystal structural, and electronic properties studies of Ba-doped dicalcium silicate

Water Transport Mechanisms of Poly(acrylic acid), Poly(vinyl alcohol), and Poly(ethylene glycol) in C–S–H Nanochannels: A Molecular Dynamics Study

Nanoscale insight on the durability of magnesium phosphate cement: a molecular dynamics study

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