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Estimation of conductivity for nanoporous materials

United States Patent

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June 25, 2019
View the Complete Patent at the US Patent & Trademark Office
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.
14/ 566,520
December 10, 2014
G01N 27/04 (20060101)G01N 33/24 (20060101)G16C 20/30 (20190101)
STATEMENT REGARDING FEDERALLY SPONSORED RESEARCH OR DEVELOPMENT The United States Government has rights in this invention pursuant to Contract No. DE-AC04-94AL85000 between the United States Department of Energy and Sandia Corporation, for operation of the Sandia National Laboratories.