Molecular dynamics data for modelling the microstructural behaviour of compacted sodium bentonites
| Autor: | Laura Asensio, Bukunmi Akinwunmi, Vicente Navarro, Ángel Yustres, Paul Wersin, Andreas Jenni, Virginia Cabrera, Janne T. Hirvi, Eveliina Muuri, Mika Niskanen, Tapani A. Pakkanen, Gema De la Morena, Urs Mäder, R. López-Vizcaíno |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Work (thermodynamics)
Continuum modelling Materials science Macropore Water retention curve Extrapolation Thermodynamics Sodium bentonite 020101 civil engineering Geology 02 engineering and technology Molecular dynamics 021001 nanoscience & nanotechnology 0201 civil engineering Void ratio Microstructural void ratio Geochemistry and Petrology Bentonite 550 Earth sciences & geology 0210 nano-technology Water content |
| Zdroj: | RUIdeRA. Repositorio Institucional de la UCLM instname RUIdeRA: Repositorio Institucional de la UCLM Universidad de Castilla-La Mancha Universidad Loyola Andalucía |
| DOI: | 10.1016/j.clay.2020.105932 |
| Popis: | The water retention curve deduced with low water content data allows the modelling of the bentonite void ratio associated with the pores located inside the clay aggregates, or micropores. However, if both the water content and the microporosity continue to increase, the latter can no longer be directly obtained from the former, because, in that case, the presence of water in the pores existing between the aggregates (macropores) may not be negligible. Therefore, it is not easy to obtain experimental evidence that allows to contrast whether the model's extrapolation of the microstructural void ratio obtained under dry conditions is valid for higher water contents. This work analyses the use of data obtained from molecular dynamics models to assess the validity of such extrapolations, and defines the variables needed to compare the results from molecular dynamics and laboratory experiments. The encouraging agreement obtained contributed to the confidence in the proposed procedure, which enabled a new strategy that uses molecular dynamics data to model the macroscopic behaviour of compacted sodium bentonites. |
| Databáze: | OpenAIRE |
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