Atomistic simulation of polymer-cement interactions: Progress and research challenges

Bahraq, Ashraf A.; Al‐Osta, Mohammed A.; Al‐Amoudi, Omar S. Baghabra; Saleh, Tawfik A.; Obot, I.B.

doi:10.1016/j.conbuildmat.2022.126881

Cited by 36 publications

(18 citation statements)

References 119 publications

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“…The topic of these interactions has been reviewed recently. 215 Here, we focus on the interactions associated with self-healing processes, which involve the diffusion of polymers and the bond breaking/ forming process at polymer/cement interfaces. Both classical and ab initio molecular dynamics (AIMD) are used to advance our theoretical understanding of the self-healing processes of cementitious materials based on polymers.…”

Section: Polymersmentioning

confidence: 99%

“…The polymer–cement interactions are usually elucidated by atomistic simulations, providing insights into structural, free energetic, dynamical, and mechanical properties. The topic of these interactions has been reviewed recently . Here, we focus on the interactions associated with self-healing processes, which involve the diffusion of polymers and the bond breaking/forming process at polymer/cement interfaces.…”

Section: Autonomous Healing Cementitious Materialsmentioning

confidence: 99%

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Toward Self-Healing Concrete Infrastructure: Review of Experiments and Simulations across Scales

et al. 2023

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Cement and concrete are vital materials used to construct durable habitats and infrastructure that withstand natural and human-caused disasters. Still, concrete cracking imposes enormous repair costs on societies, and excessive cement consumption for repairs contributes to climate change. Therefore, the need for more durable cementitious materials, such as those with self-healing capabilities, has become more urgent. In this review, we present the functioning mechanisms of five different strategies for implementing self-healing capability into cement based materials: (1) autogenous self-healing from ordinary portland cement and supplementary cementitious materials and geopolymers in which defects and cracks are repaired through intrinsic carbonation and crystallization; (2) autonomous self-healing by (a) biomineralization wherein bacteria within the cement produce carbonates, silicates, or phosphates to heal damage, (b) polymer–cement composites in which autonomous self-healing occurs both within the polymer and at the polymer–cement interface, and (c) fibers that inhibit crack propagation, thus allowing autogenous healing mechanisms to be more effective. In all cases, we discuss the self-healing agent and synthesize the state of knowledge on the self-healing mechanism(s). In this review article, the state of computational modeling across nano- to macroscales developed based on experimental data is presented for each self-healing approach. We conclude the review by noting that, although autogenous reactions help repair small cracks, the most fruitful opportunities lay within design strategies for additional components that can migrate into cracks and initiate chemistries that retard crack propagation and generate repair of the cement matrix.

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Section: Polymersmentioning

confidence: 99%

Section: Autonomous Healing Cementitious Materialsmentioning

confidence: 99%

Toward Self-Healing Concrete Infrastructure: Review of Experiments and Simulations across Scales

et al. 2023

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“…The atomistic simulation of cementitious materials modified with WSP demonstrates the existence of diverse interactions between macromolecules and inorganic particles [ 16 ]. Current analyses confirm that by controlling these interactions, it is possible to maintain and control the properties of cementitious materials, leading to the production of manageable concrete.…”

Section: Introductionmentioning

confidence: 99%

The physical-mechanical behavior and chemical bonding nature of poly-N-vinylpyrrolidone modified cement concrete

Tapdiqov,

Malikov,

Humbatova

et al. 2024

Heliyon

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“…Moreover, MD simulations can be used to study the atomic interaction at the interface of composite materials. Bahraq et al 41 summarized that the interfacial mechanism, structure details, energy, and mechanical/dynamic properties could be obtained by MD simulations. Sadat et al 42 investigated the atomic structural properties (e.g., bond length and angle variation) at the interface between NASH and CSH gels and calculated the fracture toughness, tensile strength, and tensile modulus of the composites.…”

Section: Introductionmentioning

confidence: 99%

Interactions between Amorphous Silica and Sodium Alumino-Silicate Hydrate Gels: Insight from Reactive Molecular Dynamics Simulation

Guan

et al. 2023

J. Phys. Chem. C

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Nano-modification has been an effective approach to improving the mechanical properties and durability of geopolymer materials. This study investigates the interaction between amorphous nano-silica and sodium alumino-silicate hydrate (NASH) gel at the atomic level. A realistic composite model is constructed to characterize the geopolymerization reaction on the amorphous nano-silica substrate. The atomic structure, dynamic properties, and mechanical performances of NASH gels with Si/Al ratios from 1.5 to 3.0 are compared to investigate the role of amorphous silica in geopolymers. The reaction between the two phases is observed in the interfacial transition zone (ITZ), with a thickness of around 10 Å. With the incorporation of amorphous silica, the reaction degree and complexity of the generated alumino-silicate skeleton structure in NASH gel have been improved by approximately 10 and 6%, respectively. Consequently, the NASH gel modified by silica exhibits a denser structure and a lower ion diffusion rate than the neat NASH gel, particularly at a low Si/Al ratio. Moreover, the simulation results indicate that the tensile strength of the ITZ is higher than that of NASH with or without amorphous silica, while the tensile strength of the silica-modified NASH gel is 10–40% higher than that of the neat NASH gel. The NASH gel modified by silica can achieve the optimum uniaxial tensile strength of around 4.1 GPa at Si/Al ratios of 2.5 and 3.0. Thus, this study has proved the reactivity of nano-silica in geopolymers and profiled its positive effects on NASH gel at the atomic level.

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Atomistic simulation of polymer-cement interactions: Progress and research challenges

Cited by 36 publications

References 119 publications

Toward Self-Healing Concrete Infrastructure: Review of Experiments and Simulations across Scales

Toward Self-Healing Concrete Infrastructure: Review of Experiments and Simulations across Scales

The physical-mechanical behavior and chemical bonding nature of poly-N-vinylpyrrolidone modified cement concrete

Interactions between Amorphous Silica and Sodium Alumino-Silicate Hydrate Gels: Insight from Reactive Molecular Dynamics Simulation

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