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Related Concept Videos

Hydration of Cement01:24

Hydration of Cement

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Hydration of cement is a chemical reaction between cement particles and water. This process occurs primarily through two mechanisms: through-solution and topochemical. In the through-solution process, anhydrous compounds dissolve into their constituents, hydrates form in the solution, and then precipitate from the supersaturated solution. The topochemical process involves solid-state reactions at the cement particle surface. The through-solution process dominates the topochemical process at the...
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Solubility Equilibria: Overview01:09

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When a substance such as sodium chloride is added to water, it dissolves, forming an aqueous solution. The extent of dissolution is called solubility. The process of dissolution can exist in equilibrium, just like other chemical processes. Solubility equilibria are also called precipitation equilibria because the process of solubility can be reversible. The reverse of the solubility process is called precipitation.
Solubility is important in biological and environmental processes. A notable...
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Strength and Heat of Hydration01:29

Strength and Heat of Hydration

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The hydration of cement is an exothermic reaction in which heat is generated as cement hydrates. This heat of hydration is critical to cement's strength development. The rate at which this heat is generated affects the temperature rise, with a majority of the heat being released early in the hydration process, half within the first three days, and about 75% within the first week.
The heat of hydration for each cement compound is significant; for instance, tricalcium aluminate (C3A) and...
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Sulfate Attack on Concrete01:29

Sulfate Attack on Concrete

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Sulfate attack on concrete is a deterioration process characterized by a whitish discoloration beginning at the edges and corners, accompanied by cracking and spalling. This phenomenon occurs when sulfates react with the components of hardened concrete, forming compounds like calcium sulfate and calcium sulfoaluminate which occupy more space than the substances they replace, causing the concrete to expand and disrupt.
Sulfates from sources like soil, groundwater, or industrial effluents...
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Solubility Equilibria03:07

Solubility Equilibria

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Solubility equilibria are established when the dissolution and precipitation of a solute species occur at equal rates. These equilibria underlie many natural and technological processes, ranging from tooth decay to water purification. An understanding of the factors affecting compound solubility is, therefore, essential to the effective management of these processes. This section applies previously introduced equilibrium concepts and tools to systems involving dissolution and precipitation.
The...
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Alkali Aggregate Reaction in Concrete01:26

Alkali Aggregate Reaction in Concrete

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The alkali-aggregate reaction in concrete involves natural siliceous minerals in aggregates reacting with alkaline hydroxides derived from cement alkalis. This reaction forms an alkali-silica gel that absorbs water, swells, and increases in volume, which is confined by the surrounding cement paste, creating internal pressures that crack and disrupt the concrete. The extent of expansion and damage can be partly attributed to the alkali-silica reaction's osmotic hydraulic pressure and the...
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Fluid-cell Raman Spectroscopy for operando Studies of Reaction and Transport Phenomena during Silicate Glass Corrosion
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Ab initio mechanism revealing for tricalcium silicate dissolution.

Yunjian Li1, Hui Pan1,2, Qing Liu1

  • 1Institute of Applied Physics and Materials Engineering, University of Macau, Macao SAR, 999078, P. R. China.

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Summary

Calcium silicate dissolution, crucial for industry, is clarified at the atomic level. Simulations reveal calcium ion detachment from tricalcium silicate surfaces involves ligand exchange and auto-catalysis, accelerated by water interactions.

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Computational Chemistry

Background:

  • Mineral dissolution in water is common in nature and industry, particularly for calcium silicates.
  • The atomic-level mechanisms governing these complex chemical reactions remain poorly understood.

Purpose of the Study:

  • To quantitatively analyze the reaction pathways, thermodynamics, and kinetics of calcium ion dissolution from tricalcium silicate surfaces.
  • To elucidate the atomic-level mechanisms controlling calcium silicate dissolution.

Main Methods:

  • Employed ab initio molecular dynamics and metadynamics simulations.
  • Analyzed calcium ion detachment pathways and free energy barriers from the tricalcium silicate surface.

Main Results:

  • Identified distinct reaction pathways and free energy barriers based on calcium site coordination.
  • Determined that calcium ion detachment is a ligand exchange and auto-catalytic process with low energy barriers.
  • Observed that water adsorption, proton exchange, and diffusion accelerate calcium ion leaching.

Conclusions:

  • The study provides a detailed atomic-level understanding of calcium ion dissolution from tricalcium silicate.
  • Findings offer a landmark mechanism for tricalcium silicate hydration, crucial for material science and industrial applications.