Reactive Molecular Simulation on Water Confined in the Nanopores of the Calcium Silicate Hydrate Gel: Structure, Reactivity, and Mechanical Properties

The discharge of phosphate species into aqueous environments is a key issue for eutrophication prevention. In this study, we investigate a mechanochemical treatment of calcium silicate hydrate (C-S-H) gel with different organic solvents with the aim of changing its structure and improving its phosphate species removal properties. The treatment leads to a collapse of the gel structure, resulting in the formation of defective structures in the silicate anion chains. The C-S-H gel sample milled with acetone exhibits better phosphate species recovery characteristics than does the unmilled C-S-H gel sample or the C-S-H gel sample milled with 1-propanol. Ultraviolet irradiation during phosphate recovery using the C-S-H gel sample milled with acetone further enhances the recovery properties.

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Molecular Simulation of the Ions Ultraconfined in the Nanometer-Channel of Calcium Silicate Hydrate: Hydration Mechanism, Dynamic Properties, and Influence on the Cohesive Strength

Inorganic Chemistry ◽

10.1021/acs.inorgchem.6b02456 ◽

2017 ◽

Vol 56 (4) ◽

pp. 1881-1896 ◽

Cited By ~ 8

Author(s):

Dongshuai Hou ◽

Chuanlin Hu ◽

Zongjin Li

Keyword(s):

Molecular Simulation ◽

Calcium Silicate ◽

Calcium Silicate Hydrate ◽

Dynamic Properties ◽

Cohesive Strength ◽

Hydration Mechanism

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Mechanical Properties and Microstructure Characterization of Calcium Silicate Hydrate (C-S-H) Gel

Materials Science Forum ◽

10.4028/www.scientific.net/msf.650.63 ◽

2010 ◽

Vol 650 ◽

pp. 63-66 ◽

Cited By ~ 1

Author(s):

Ling Qiao ◽

Li Guo ◽

Jun Hong ◽

Xiao Ming Guo

Keyword(s):

Mechanical Properties ◽

Calcium Silicate ◽

Calcium Silicate Hydrate ◽

Mechanical Response ◽

Orientational Order ◽

Atomic Scale ◽

Physical Parameters ◽

Layered Crystal ◽

Nematic Order ◽

Lamella Thickness

The complex behavior of concrete is largely related to the mechanical response of calcium silicate hydrate (C-S-H) gel. During the past two decades, a great deal of efforts has been devoted to the structure of C-S-H at the nanoscale level, including both experiment investigation and molecular simulation. The smallest C-S-H unit has a layered crystal structure at atomic scale, with a lamella thickness in the nm range. And moreover, ordered stacks of up to several tens or even hundreds of nano-lamellae have been observed experimentally. The key features of structure and morphology is remarkably the ubiquitous presence of an orientational order. Now we focus on the physical understanding on such orientational ordered C-S-H structures at mesoscale. In respect that there exists a high nematic order in the stacking C-S-H of nano-lamellae, by introducing some physical parameters, such as the magnitude of nematic order of the nano-lamellae, we try to predict the mechanical properties of the crystalline in terms of its micro-structure.

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