The interface properties between hydrated cement paste(hcp)and aggregates largely determine the various performances of concrete.In this work,molecular dynamics simulations were employed to explore the atomistic inter...The interface properties between hydrated cement paste(hcp)and aggregates largely determine the various performances of concrete.In this work,molecular dynamics simulations were employed to explore the atomistic interaction mechanisms between the commonly used aggregate phase calcite/silica and calcium silicate hydrates(C-S-H),as well as the effect of moisture.The results suggest that the C-S-H/calcite interface is relatively strong and stable under both dry and moist conditions,which is caused by the high-strength interfacial connections formed between calcium ions from calcite and high-polarity non-bridging oxygen atoms from the C-S-H surface.Silica can be also adsorbed on the dry C-S-H surface by the H-bonds;however,the presence of water molecules on the interface may substantially decrease the affinities.Furthermore,the dynamics interface separation tests of C-S-H/aggregates were also implemented by molecular dynamics.The shape of the calculated stress-separation distance curves obeys the quasi-static cohesive law obtained experimentally.The moisture conditions and strain rates were found to affect the separation process of C-S-H/silica.A wetter interface and smaller loading rate may lead to a lower adhesion strength.The mechanisms interpreted here may shed new lights on the understandings of hcp/aggregate interactions at a nano-length scale and creation of high performance cementitious materials.展开更多
Electrolytic manganese residue(EMR), a high volume byproduct resulting from the electrolytic manganese industry, was used as a cheap and abundant chemical source for preparing MnO2 and EMR-made calcium silicate hydrat...Electrolytic manganese residue(EMR), a high volume byproduct resulting from the electrolytic manganese industry, was used as a cheap and abundant chemical source for preparing MnO2 and EMR-made calcium silicate hydrate(EMR-CSH). The MnO2 is successfully synthesized from the metal cations extracted from EMR, which can effectively recycle the manganese in the EMR. By the combination of XRD, SEM and EDX analysis, the as-prepared MnO2 is found to exhibit a single-phase with the purity of 90.3%. Furthermore, EMR-CSH is synthesized from EMR via hydrothermal method. Based on the detailed analyses using XRD, FT-IR, FE-SEM, EDX and BET surface area measurement, the product synthesized under the optimum conditions(p H 12.0 and 100 °C) is identified to be a calcium silicate hydrate with a specific surface area of 205 m2/g incorporating the slag-derived metals(Al and Mg) in its structure. The as-synthesized material shows good adsorption properties for removal of Mn2+ and phosphate ions diluted in water, making it a promising candidate for efficient bulk wastewater treatment. This conversion process, which enables us to fabricate two different kinds of valuable materials from EMR at low cost and through convenient preparation steps, is surely beneficial from the viewpoint of the chemical and economical use of EMR.展开更多
基金Projects(6512009004A,51908119,U1706222)supported by the National Natural Science Foundation of ChinaProject(BK20190367)supported by the Natural Science Foundation of Jiangsu Province,China。
文摘The interface properties between hydrated cement paste(hcp)and aggregates largely determine the various performances of concrete.In this work,molecular dynamics simulations were employed to explore the atomistic interaction mechanisms between the commonly used aggregate phase calcite/silica and calcium silicate hydrates(C-S-H),as well as the effect of moisture.The results suggest that the C-S-H/calcite interface is relatively strong and stable under both dry and moist conditions,which is caused by the high-strength interfacial connections formed between calcium ions from calcite and high-polarity non-bridging oxygen atoms from the C-S-H surface.Silica can be also adsorbed on the dry C-S-H surface by the H-bonds;however,the presence of water molecules on the interface may substantially decrease the affinities.Furthermore,the dynamics interface separation tests of C-S-H/aggregates were also implemented by molecular dynamics.The shape of the calculated stress-separation distance curves obeys the quasi-static cohesive law obtained experimentally.The moisture conditions and strain rates were found to affect the separation process of C-S-H/silica.A wetter interface and smaller loading rate may lead to a lower adhesion strength.The mechanisms interpreted here may shed new lights on the understandings of hcp/aggregate interactions at a nano-length scale and creation of high performance cementitious materials.
基金Project(21376273)supported by the National Natural Science Foundation of ChinaProject(2010FJ1011)supported by the Research Fund of Science and Technology of Hunan Province,China
文摘Electrolytic manganese residue(EMR), a high volume byproduct resulting from the electrolytic manganese industry, was used as a cheap and abundant chemical source for preparing MnO2 and EMR-made calcium silicate hydrate(EMR-CSH). The MnO2 is successfully synthesized from the metal cations extracted from EMR, which can effectively recycle the manganese in the EMR. By the combination of XRD, SEM and EDX analysis, the as-prepared MnO2 is found to exhibit a single-phase with the purity of 90.3%. Furthermore, EMR-CSH is synthesized from EMR via hydrothermal method. Based on the detailed analyses using XRD, FT-IR, FE-SEM, EDX and BET surface area measurement, the product synthesized under the optimum conditions(p H 12.0 and 100 °C) is identified to be a calcium silicate hydrate with a specific surface area of 205 m2/g incorporating the slag-derived metals(Al and Mg) in its structure. The as-synthesized material shows good adsorption properties for removal of Mn2+ and phosphate ions diluted in water, making it a promising candidate for efficient bulk wastewater treatment. This conversion process, which enables us to fabricate two different kinds of valuable materials from EMR at low cost and through convenient preparation steps, is surely beneficial from the viewpoint of the chemical and economical use of EMR.
