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Abstract The engineering problems involving clay under non‐isothermal conditions (e.g., geothermal energy harvest, landfill cover system, and nuclear waste disposal) are multiscale and multiphysics by nature. The nanoscale hydrodynamics of clay at elevated temperature is essential in developing a physics‐based multiscale model for clay under non‐isothermal conditions. The nonequilibrium molecular dynamics (NEMD) is a useful tool to study the nanoscale hydrodyndamics of clay. This article presents an NEMD modeling of hydrodynamics of clay nanopores at elevated temperatures. Water flow confined in pyrophyllite and montmorillonite clay nanopores is investigated. The nonequilibrium state is maintained by uniformly exerting an external force on each water molecule. The NEMD simulations have provided a molecular‐scale perspective of temperature effect on clay‐water density, water flow velocity, shear viscosity, clay‐water slip length, hydraulic conductivity, and clay‐water friction coefficient. The numerical results have shown a strong temperature dependence of fluid flow velocity, shear viscosity, clay‐water slip length, and hydraulic conductivity at the nanoscale. We have validated the applicability of cubic law in determining hydraulic conductivity at the nanopore scale at elevated temperatures. It is found from our numerical results that slip clay‐water boundary condition is an essential factor in properly determining nanoscale fluid flow velocity. By numerical examples, we also study the impact of nanopore size and clay layer thickness on the hydrodynamics of the clay‐water system.
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Molecular dynamics modeling of a partially saturated clay‐water system at finite temperature
Summary The mechanical and hydraulic properties of unsaturated clay under nonisothermal conditions have practical implications in geotechnical engineering applications such as geothermal energy harvest, landfill cover design, and nuclear waste disposal facilities. The water menisci among clay particles impact the mechanical and hydraulic properties of unsaturated clay. Molecular dynamics (MD) modeling has been proven to be an effective method in investigating clay structures and their hydromechanical behavior at the atomic scale. In this study, we examine the impact of temperature increase on the capillary force and capillary pressure of the partially saturated clay‐water system through high‐performance computing. The water meniscus formed between two parallel clay particles is studied via a full‐scale MD modeling at different elevated temperatures. The numerical results have shown that the temperature increase impacts the capillary force, capillary pressure, and contact angle at the atomic scale. The capillary force on the clay particle obtained from MD simulations is also compared with the results from the macroscopic theory. The full‐scale MD simulation of the partially saturated clay‐water system can not only provide a fundamental understanding of the impact of temperature on the interface physics of such system at the atomic scale, but also has practical implication in formulating physics‐based multiscale models for unsaturated soils by providing interface physical properties of such materials directly through high‐performance computing.
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- Award ID(s):
- 1659932
- PAR ID:
- 10453131
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- International Journal for Numerical and Analytical Methods in Geomechanics
- Volume:
- 43
- Issue:
- 13
- ISSN:
- 0363-9061
- Page Range / eLocation ID:
- p. 2129-2146
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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