Eine Plattform für die Wissenschaft: Bauingenieurwesen, Architektur und Urbanistik
Eine Plattform für die Wissenschaft: Bauingenieurwesen, Architektur und Urbanistik
Molecular Modeling of Early Stage of Swelling in Na-Montmorillonite Clay
Swelling clays are found in various parts of the world. These clays cause enormous damage to infrastructure and light structures because of swelling and the exertion of swelling pressure when swelling is constrained. However, the swelling phenomenon is critical when these clays are used as barrier materials in environmental engineering applications, oil exploration, clay nanocomposites, etc. In this paper, we present the methodology and results of molecular dynamics simulations of Na-Montmorillonite clay interlayer to find the key mechanisms of swelling during early stage of hydration. Molecular models of Na-Montmorillonite clay are constructed and placed in a solvation box. Molecular dynamics simulations are conducted at room temperature and pressure. Trajectories of individual water molecules are calculated and the evolution of d-spacing and interaction energies between water molecules, cations, and clay sheets with time are computed. These simulations provide and unprecedented insight into mechanisms that lead to interlayer swelling during early stages of hydration.
Molecular Modeling of Early Stage of Swelling in Na-Montmorillonite Clay
Swelling clays are found in various parts of the world. These clays cause enormous damage to infrastructure and light structures because of swelling and the exertion of swelling pressure when swelling is constrained. However, the swelling phenomenon is critical when these clays are used as barrier materials in environmental engineering applications, oil exploration, clay nanocomposites, etc. In this paper, we present the methodology and results of molecular dynamics simulations of Na-Montmorillonite clay interlayer to find the key mechanisms of swelling during early stage of hydration. Molecular models of Na-Montmorillonite clay are constructed and placed in a solvation box. Molecular dynamics simulations are conducted at room temperature and pressure. Trajectories of individual water molecules are calculated and the evolution of d-spacing and interaction energies between water molecules, cations, and clay sheets with time are computed. These simulations provide and unprecedented insight into mechanisms that lead to interlayer swelling during early stages of hydration.
Molecular Modeling of Early Stage of Swelling in Na-Montmorillonite Clay
Katti, Dinesh R. (Autor:in) / Srinivasamurthy, Lakshmikanth (Autor:in) / Katti, Kalpana S. (Autor:in)
Fifth Biot Conference on Poromechanics ; 2013 ; Vienna, Austria
Poromechanics V ; 1676-1681
18.06.2013
Aufsatz (Konferenz)
Elektronische Ressource
Englisch
Molecular modeling of initiation of interlayer swelling in Na—montmorillonite expansive clay
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