Functional group selection and topological effects in concrete transport inhibitors: Nano-mechanisms and design principles

CB Liu and QJ Li and P Wang and Y Zhang and XP Wang and DS Hou and C Lu and XM Zhou and MH Wang, CASE STUDIES IN CONSTRUCTION MATERIALS, 23, e05363 (2025).

DOI: 10.1016/j.cscm.2025.e05363

Chloride ion (Cl-) ingress significantly reduces the durability of reinforced concrete, particularly in marine environments, due to the high permeability of concrete pores. Concrete transportation inhibitors (CTIs) have emerged as a potential solution, yet their inhibition mechanisms remain unclear. In this study, molecular dynamics simulations and quantum chemical analyses are employed to elucidate the performance of surfactant-like CTIs. Results show that the enhancement of nanoscale interfacial tension (IFT) is central to reducing fluid transport. Among the tested structures, the Bola-type molecule with phosphonic acid head groups (B-PO32-) demonstrates the strongest adsorption to calcium silicate hydrate (C-S-H), low self-aggregation, and an enlarged interaction area with water. These properties allow B-PO3 (2-) to act as an effective nanoscale barrier to chloride penetration. This work provides a molecular-level framework for evaluating CTIs and offers design principles for next-generation concrete additives aimed at improving durability in aggressive environments.

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