Free energy of metal ion binding to some functional groups of concrete admixtures in water

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dc.contributor.authorKaribayev, Mirat
dc.contributor.authorZhao, Hongxia
dc.contributor.authorMentbayeva, Almagul
dc.contributor.authorWang, Yanwei
dc.date.accessioned2020-10-26T03:58:33Z
dc.date.available2020-10-26T03:58:33Z
dc.date.issued2020-08
dc.description.abstractConcrete is the most used man-made materials on earth and has played a fundamental role in shaping our word, ranging from the cities we live in, roads and railways, to the infrastructure to support lower-carbon energy solutions [1]. Compared to other building materials, concrete is inherently a low carbon constructional material. However, as a result of the large volumes of concrete used, the production of Portland cement, the main binder of concrete, contributes 5–8% of annual anthropogenic global CO2 production [2,3] What can we do to reduce the carbon footprint and to further improve the environmental performance of concrete? Various solutions have been proposed and practiced, such as partial cement replacement by supplementary cementitious materials, development of low-carbon binders, reducing the amount of cementitious material altogether, and enhancement of concrete strength and durability; however, such solutions are often not possible without the development of efficient concrete admixtures, which have now become indispensable ingredients for the production of modern advanced concrete. There are two main types of concrete admixtures—chemical admixtures and mineral admixtures, both of which can be further grouped into various categories according to their function and chemical constituents. Our work focuses on the development of chemical admixtures, such as superplasticizers, slump-retaining admixtures, rheology modifying agents, and air entraining admixture. While those molecules are designed to sever different functions, most of them contain anionic functional groups and are supposed to act at interfaces [4]. However, the aqueous phase where chemical admixtures are dissolved in contains various metal cations, which may bind to the anionic functional groups of the chemical admixtures and play a profound role in their functions. We believe it is crucial to understand such binding interactions in order to understand the working mechanisms of chemical admixtures and to develop more efficient admixtures. Our current work has focused on calculations of the binding free energies of two different metal cations (Ca2+ and K+) with several different functional groups of chemical admixtures via two different methods—the quantum density functional theory (DFT) method and classical the force-field-based Metadynamics method. The binding free energies for potassium and calcium cations with different functional groups such as phosphonate, phosphate, carboxylate, sulfonate, sulfate, and alkoxide, as the complexes, have been explored in detail by the two methods.en_US
dc.identifier.citationKaribayev, M., Zhao, H., Mentbayeva, A. & Wang, Y. (2020). Free energy of metal ion binding to some functional groups of concrete admixtures in water [Abstract]. The 8th International Conference on Nanomaterials and Advanced Energy Storage Systems; Nazarbayev University; National Laboratory Astana; Institute of Batteries.en_US
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/5035
dc.language.isoenen_US
dc.publisherThe 8th International Conference on Nanomaterials and Advanced Energy Storage Systems; Nazarbayev University; National Laboratory Astana; Institute of Batteriesen_US
dc.rightsAttribution-NonCommercial-ShareAlike 3.0 United States*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/us/*
dc.subjectbuilding materialsen_US
dc.subjectconcrete admixturesen_US
dc.subjectconcreteen_US
dc.subjectResearch Subject Categories::TECHNOLOGYen_US
dc.titleFree energy of metal ion binding to some functional groups of concrete admixtures in wateren_US
dc.typeAbstracten_US
workflow.import.sourcescience

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