Estimation of conductivity for nanoporous materials
Patent
·
OSTI ID:1568523
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.
- Research Organization:
- Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC04-94AL85000
- Assignee:
- BP Corporation North America Inc. (Houston, TX)
- Patent Number(s):
- 10,330,657
- Application Number:
- 14/566,520
- OSTI ID:
- 1568523
- Country of Publication:
- United States
- Language:
- English
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