Recent advances in molecular dynamics simulation of the N-A-S-H geopolymer system: modeling, structural analysis, and dynamics

Xu, Ling-Yu; Alrefaei, Yazan; Wang, Yanshuai; Dai, Jian‐Guo

doi:10.1016/j.conbuildmat.2020.122196

Cited by 47 publications

(13 citation statements)

References 127 publications

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“…The peaks in XRD patterns also support gel formation. CSH and N(C)-S-A-H gels are the products observed in the geopolymer matrix [26,31,[93][94][95][96]. A porous structure is observed in the N3T3-S/A-2 sample.…”

Section: Compressive Strength Test Resultsmentioning

confidence: 98%

The effect of micro-SiO2 and micro-Al2O3 additive on the strength properties of ceramic powder-based geopolymer pastes

Kaya

2021

J Mater Cycles Waste Manag

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In this study, the effect of micro-SiO 2 (S) and micro-Al 2 O 3 (A) additives on the strength of geopolymer pastes was investigated. Micro S + A are added to the raw ceramic powder (CP) by weight. NaOH is used as activator. The ratio of NaOH is adjusted to contain 3%, 6% and 9% sodium (Na) in proportion to the binder weight. CP is mixed with micro S, micro A and NaOH + water in a standard cement mixer, it is placed in standard molds of 40 mm × 40 mm × 160 mm. The molds were wrapped in a fireproof oven bag and kept in the oven at 105 °C for 24 h. As a result of the mechanical tests on the samples compressive strength between 3.53 and 17.97 MPa were determined in the samples containing micro S and micro A. An increase in compressive strength was observed with the increase of S/A and (S + A)/CP ratio in the samples. As a result of the regression analysis, it was concluded that 1.60% for S/A, 8.52% for (S + A)/CP and 6.74% for Na in geopolymer pastes could be the optimum mixing ratio.

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Section: Compressive Strength Test Resultsmentioning

confidence: 98%

The effect of micro-SiO2 and micro-Al2O3 additive on the strength properties of ceramic powder-based geopolymer pastes

Kaya

2021

J Mater Cycles Waste Manag

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“…In recent decades, geopolymer, which is known as a clinker-free lowcarbon binder, has a good potential to be a sustainable replacement for Portland cement, and has gradually attracted increasing attentions of researchers (Li et al, 2019;Amran et al, 2020;Xu et al, 2021a;Peng et al, 2022;Peng et al, 2023). Since geopolymer can present a similar mechanical performance with the cement paste, it has been successfully adopted to produce different types of advanced sustainable construction materials, such as artificial geopolymer aggregates (Xu et al, 2021b;Qian et al, 2022;Qian et al, 2023), Engineered/Strain-Hardening Geopolymer Composites (EGC/SHGC) (Yoo et al, 2022b;Lao et al, 2023), and ultra-high-performance geopolymer concrete (UHPGC) (Ambily et al, 2014;Ranjbar et al, 2017;Wetzel and Middendorf, 2019;Liu et al, 2020a;Liu et al, 2020b;Lao et al, 2022).…”

Section: Introductionmentioning

confidence: 99%

Utilization of sodium carbonate activator in strain-hardening ultra-high-performance geopolymer concrete (SH-UHPGC)

Lao

Huang

et al. 2023

Front. Mater.

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In this study, strain-hardening ultra-high-performance geopolymer concrete (SH-UHPGC) was produced using Na2CO3, Na2SiO3 and their hybridization (1:1 in mole ratio) as alkaline activators. An ultra-high compressive strength was achieved for all the developed strain-hardening ultra-high-performance geopolymer concrete (i.e., over 130 MPa). Strain-hardening ultra-high-performance geopolymer concrete with hybrid Na2CO3 and Na2SiO3 activators showed the highest compressive strength (186.0 MPa), tensile strain capacity (0.44%), and tensile strength (11.9 MPa). It should be highlighted that very significant multiple cracking can be observed for all the strain-hardening ultra-high-performance geopolymer concrete even at a very low tensile strain level (e.g., 0.1%). According to the reaction heat, microstructures, and chemical composition analyses, strain-hardening ultra-high-performance geopolymer concrete with hybrid activators had the highest reaction degree, while that of Na2CO3-based strain-hardening ultra-high-performance geopolymer concrete was the lowest. It was found that the Na2CO3-based strain-hardening ultra-high-performance geopolymer concrete showed the best sustainability, and the strain-hardening ultra-high-performance geopolymer concrete with hybrid Na2SiO3 and Na2CO3 presented the best overall performance (considering the mechanical performance, energy consumption, environmental impact, and economical potential). The findings of this work provide useful knowledge for improving the sustainability and economic potential of strain-hardening ultra-high-performance geopolymer concrete materials.

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“…It can model a complex atomistic system with millions of atoms and molecules. Classical mechanics‐based simulations have already been used to simulate the nanocomposite‐based hydrogels 113,136–140 …”

Section: Atomistic Techniques To Study Hydrogelsmentioning

confidence: 99%

“…Classical mechanics-based simulations have already been used to simulate the nanocomposite-based hydrogels. 113,[136][137][138][139][140] MD is a semi-empirical multi-body simulation technique used to study the movements of atoms and molecules. It is based on Newton's second law of motion, in which the position, velocity, and acceleration of each atom/molecule are updated with the help of atomic forces.…”

Section: Classical Mechanics-based MDmentioning

confidence: 99%

Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

Kumar

Parashar

2023

WIREs Comput Mol Sci

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Hydrogel is a three-dimensional cross-linked hydrophilic network that can imbibe a large amount of water inside its structure (up to 99% of its dry weight). Due to their unique characteristics of biocompatibility and flexibility, it has found applications in diversified fields, including tissue engineering, drug delivery, biosensors, and agriculture. Even though hydrogels are widely used in the biomedical field, their lower mechanical strength still limits their application to its full potential. Hydrogels can be reinforced with organic, inorganic, and metal-based nanofillers to improve their mechanical strength. Due to improved computational power, computational-based techniques are emerging as a leading characterization technique for nanocomposites and hydrogels. In nanomaterials, atomistic description governs the mechanical strength and thermal behavior that realized atomistic level simulations as an appropriate approach to capture the deformation governing mechanism. Among atomistic simulations, the molecular dynamics (MD)-based approach is emerging as a prospective technique for simulating neat and nanocomposite-based hydrogels' mechanical and thermal behavior. The success and accuracy of MD simulation entirely depend on the force field. This review article will compile the force field employed by the research community to capture the atomistic interactions in different nanocomposite-based hydrogels. This article will comprehensively review the progress made in the atomistic approach to study neat and nanocomposite-based hydrogels' properties. The authors have enlightened the challenges and limitations associated with the atomistic modeling of hydrogels.

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Recent advances in molecular dynamics simulation of the N-A-S-H geopolymer system: modeling, structural analysis, and dynamics

Cited by 47 publications

References 127 publications

The effect of micro-SiO2 and micro-Al2O3 additive on the strength properties of ceramic powder-based geopolymer pastes

The effect of micro-SiO2 and micro-Al2O3 additive on the strength properties of ceramic powder-based geopolymer pastes

Utilization of sodium carbonate activator in strain-hardening ultra-high-performance geopolymer concrete (SH-UHPGC)

Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

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