Topological effects on the concrete transportation inhibitors: Nano-mechanisms and design principles
The durability of reinforcement concrete is greatly threatened by the chloride ions (Cl⁻) in marine environments, which is attributed to the good permeability of concrete pores where the fluids with Cl⁻ can easily transport in. Recent studies have been focusing on designing admixtures that can signi...
Saved in:
| Main Authors: | , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-07-01
|
| Series: | Case Studies in Construction Materials |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2214509525003584 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850177773074644992 |
|---|---|
| author | Chengbo Liu Yihan Wang Qing Liu Pan Wang Yue Zhang Xinpeng Wang Dongshuai Hou Fengxia Xu Muhan Wang |
| author_facet | Chengbo Liu Yihan Wang Qing Liu Pan Wang Yue Zhang Xinpeng Wang Dongshuai Hou Fengxia Xu Muhan Wang |
| author_sort | Chengbo Liu |
| collection | DOAJ |
| description | The durability of reinforcement concrete is greatly threatened by the chloride ions (Cl⁻) in marine environments, which is attributed to the good permeability of concrete pores where the fluids with Cl⁻ can easily transport in. Recent studies have been focusing on designing admixtures that can significantly inhibit the transportation of fluids in concrete, but their mechanism of inhibition and designated principle need to be further clarified. Herein, the surfactant-like concrete transportation inhibitors (CTI) with different molecular topologies were investigated to reveal the inhibition mechanism and structural effectiveness by employing molecular dynamics simulations. The increase in nanoscale interfacial tension (IFT) inside the concrete pores is considered to be the origin of transport inhibition. The topological effects of inhibitors on the IFT are also revealed as follows: DTA > DIA > SUA > STA > DBA in which the bola-type structures are recognized as the most competitive ones. Further studies of the nanoscale characteristics from free energy and bonding aspects indicate that the stronger adsorption and stable tails of bola-type structures ensure the best barrier between C-S-H and water, and thus facilitate the highest IFT. Detailed information on the adsorption structures, phase distribution and kinetics properties were also calculated to support this conclusion. This work not only supplies a positive method that can effectively evaluate the properties of CTI in the nanoscale but also can be considered as the beginning of developing concrete admixtures from the molecular design. |
| format | Article |
| id | doaj-art-6fc4dd015cfd4fad97329235aee44c67 |
| institution | OA Journals |
| issn | 2214-5095 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Case Studies in Construction Materials |
| spelling | doaj-art-6fc4dd015cfd4fad97329235aee44c672025-08-20T02:18:55ZengElsevierCase Studies in Construction Materials2214-50952025-07-0122e0456010.1016/j.cscm.2025.e04560Topological effects on the concrete transportation inhibitors: Nano-mechanisms and design principlesChengbo Liu0Yihan Wang1Qing Liu2Pan Wang3Yue Zhang4Xinpeng Wang5Dongshuai Hou6Fengxia Xu7Muhan Wang8Department of Civil Engineering, Qingdao University of Technology, Qingdao 266033, ChinaDepartment of Civil Engineering, Qingdao University of Technology, Qingdao 266033, ChinaDepartment of Civil Engineering, Qingdao University of Technology, Qingdao 266033, ChinaDepartment of Civil Engineering, Qingdao University of Technology, Qingdao 266033, ChinaDepartment of Civil Engineering, Qingdao University of Technology, Qingdao 266033, ChinaDepartment of Civil Engineering, Qingdao University of Technology, Qingdao 266033, ChinaDepartment of Civil Engineering, Qingdao University of Technology, Qingdao 266033, ChinaCollege of Biological and Environmental Engineering, Tianjin Vocational Institute, Tianjin 300410, ChinaDepartment of Civil Engineering, Qingdao University of Technology, Qingdao 266033, China; Department of Mechanical, Aerospace and Civil Engineering, Brunel University London, Uxbridge, Middlesex UB8 3PH, United Kingdom; Corresponding author at: Department of Civil Engineering, Qingdao University of Technology, Qingdao 266033, China.The durability of reinforcement concrete is greatly threatened by the chloride ions (Cl⁻) in marine environments, which is attributed to the good permeability of concrete pores where the fluids with Cl⁻ can easily transport in. Recent studies have been focusing on designing admixtures that can significantly inhibit the transportation of fluids in concrete, but their mechanism of inhibition and designated principle need to be further clarified. Herein, the surfactant-like concrete transportation inhibitors (CTI) with different molecular topologies were investigated to reveal the inhibition mechanism and structural effectiveness by employing molecular dynamics simulations. The increase in nanoscale interfacial tension (IFT) inside the concrete pores is considered to be the origin of transport inhibition. The topological effects of inhibitors on the IFT are also revealed as follows: DTA > DIA > SUA > STA > DBA in which the bola-type structures are recognized as the most competitive ones. Further studies of the nanoscale characteristics from free energy and bonding aspects indicate that the stronger adsorption and stable tails of bola-type structures ensure the best barrier between C-S-H and water, and thus facilitate the highest IFT. Detailed information on the adsorption structures, phase distribution and kinetics properties were also calculated to support this conclusion. This work not only supplies a positive method that can effectively evaluate the properties of CTI in the nanoscale but also can be considered as the beginning of developing concrete admixtures from the molecular design.http://www.sciencedirect.com/science/article/pii/S2214509525003584Reinforcement ConcreteDurabilityTransportation InhibitorsNanoscaleMolecular Design |
| spellingShingle | Chengbo Liu Yihan Wang Qing Liu Pan Wang Yue Zhang Xinpeng Wang Dongshuai Hou Fengxia Xu Muhan Wang Topological effects on the concrete transportation inhibitors: Nano-mechanisms and design principles Case Studies in Construction Materials Reinforcement Concrete Durability Transportation Inhibitors Nanoscale Molecular Design |
| title | Topological effects on the concrete transportation inhibitors: Nano-mechanisms and design principles |
| title_full | Topological effects on the concrete transportation inhibitors: Nano-mechanisms and design principles |
| title_fullStr | Topological effects on the concrete transportation inhibitors: Nano-mechanisms and design principles |
| title_full_unstemmed | Topological effects on the concrete transportation inhibitors: Nano-mechanisms and design principles |
| title_short | Topological effects on the concrete transportation inhibitors: Nano-mechanisms and design principles |
| title_sort | topological effects on the concrete transportation inhibitors nano mechanisms and design principles |
| topic | Reinforcement Concrete Durability Transportation Inhibitors Nanoscale Molecular Design |
| url | http://www.sciencedirect.com/science/article/pii/S2214509525003584 |
| work_keys_str_mv | AT chengboliu topologicaleffectsontheconcretetransportationinhibitorsnanomechanismsanddesignprinciples AT yihanwang topologicaleffectsontheconcretetransportationinhibitorsnanomechanismsanddesignprinciples AT qingliu topologicaleffectsontheconcretetransportationinhibitorsnanomechanismsanddesignprinciples AT panwang topologicaleffectsontheconcretetransportationinhibitorsnanomechanismsanddesignprinciples AT yuezhang topologicaleffectsontheconcretetransportationinhibitorsnanomechanismsanddesignprinciples AT xinpengwang topologicaleffectsontheconcretetransportationinhibitorsnanomechanismsanddesignprinciples AT dongshuaihou topologicaleffectsontheconcretetransportationinhibitorsnanomechanismsanddesignprinciples AT fengxiaxu topologicaleffectsontheconcretetransportationinhibitorsnanomechanismsanddesignprinciples AT muhanwang topologicaleffectsontheconcretetransportationinhibitorsnanomechanismsanddesignprinciples |