Publication

Interlayer structure and hydration energetics of calcium silicate hydrate

Paul Bowen
2025

Abstract

Calcium silicate hydrate (C-S-H) is the most abundant synthetic phase on the planet. However, its atomic-level structure remains only partially resolved. In the present study, the atomic-level structure, water content, and energetics of bulk C-S-H are investigated by molecular dynamics (MD). It is shown that experimentally observed water retention in the C-S-H structure is closely associated by the calcium oxygen coordination environment. This coordination environment affects the cohesion and hydration energetics of C-S-H. Close examination of the modeled interlayer region reveals three distinct interlayer calcium sites. In the absence of sufficient water content in the C-S-H interlayer, these sites coordinate with silicate oxygens of the calcium oxide sheet and consequently cause disorder of the mainlayer which was previously observed by 29Si NMR and XRD.

Official source

https://infoscience.epfl.ch/entities/publication/aa50dc24-0458-434e-ae32-c2623fb1f8a8

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Paul Bowen
2025

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/aa50dc24-0458-434e-ae32-c2623fb1f8a8

About this result

Related concepts (32)

Silicate

In chemistry, a silicate is any member of a family of polyatomic anions consisting of silicon and oxygen, usually with the general formula [SiO4−x(4-2x)− ]n, where 0 ≤ x < 2. The family includes orthosilicate (x = 0), metasilicate (x = 1), and pyrosilicate (x = 0.5, n = 2). The name is also used for any salt of such anions, such as sodium metasilicate; or any ester containing the corresponding chemical group, such as tetramethyl orthosilicate.

Silicate mineral

Silicate minerals are rock-forming minerals made up of silicate groups. They are the largest and most important class of minerals and make up approximately 90 percent of Earth's crust. In mineralogy, silica (silicon dioxide, ) is usually considered a silicate mineral. Silica is found in nature as the mineral quartz, and its polymorphs. On Earth, a wide variety of silicate minerals occur in an even wider range of combinations as a result of the processes that have been forming and re-working the crust for billions of years.

Nuclear structure

Understanding the structure of the atomic nucleus is one of the central challenges in nuclear physics. Semi-empirical mass formula The liquid drop model is one of the first models of nuclear structure, proposed by Carl Friedrich von Weizsäcker in 1935. It describes the nucleus as a semiclassical fluid made up of neutrons and protons, with an internal repulsive electrostatic force proportional to the number of protons. The quantum mechanical nature of these particles appears via the Pauli exclusion principle, which states that no two nucleons of the same kind can be at the same state.