Estimation of conductivity for nanoporous materials
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United States of America Patent
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Jun 25, 2019
Grant Date -
Jun 16, 2016
app pub date -
Dec 10, 2014
filing date -
Dec 10, 2014
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Abstract
Methods and systems for estimating conductivity of clay mineral systems, and for applying the estimates in larger-scale analysis. Conductivity of the clay may be estimated by constructing a molecular model of an anhydrous charge-neutral clay, and then assigning a charge density by substitution of ions in the model of the clay structure. Counterions are inserted for charge neutrality, and water molecules are added to the model to reflect a selected level of hydration. Following assignment of force-field coefficients, molecular dynamics simulation provides data from which diffusion coefficients can be estimated. Application of the Nernst-Einstein relationship to the diffusion coefficients of the counterions provides the ion conductivity of the clay system. This conductivity can be used to derive a formation factor, and can be applied in direct numerical simulation analysis.
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