Modeling Nanoconfinement Effects Using Active Learning

Javier E. Santos

doi:10.1021/acs.jpcc.0c07427

Modeling Nanoconfinement Effects Using Active Learning

2020-09-18

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DOI：10.1021/acs.jpcc.0c07427

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Predicting the spatial configuration of gas in nanopores of is relevant in applications such as fluid flow forecasting and hydrocarbon reserves estimation. For example, shale reservoirs have suffered from computationally intractable multiscale problems, since fluid properties such as viscosity, density, and adsorption must be calculated by using expensive molecular dynamics (MD) simulations within each nanopore, whereas flow through these connected nanopores must be simulated at the micrometer scale. We utilize machine learning techniques to quickly and accurately model nanoscale confinement effects as an important step toward bridging the nano and micro scales. Our workflow is based on building and training physics-based deep-neural-networks models by learning from a database of MD calculations. The model accounts for the adsorption phenomenon by predicting the statistical distribution of gas inside nanopores. Because large databases of MD calculations are expensive to create, we investigate active learning (AL) as a data set construction strategy. In this workflow, new data are selected based on the model uncertainty via the query-by-committee approach. We show that our workflow obtains accurate models that generalize to real scanning electron microscopy geometries with 1/10th of the number of MD calculations required vs random data set generation. Our method enables the possibility of modeling nanoconfinement effects at the mesoscale, where complex connected sets of nanopores affect flow.

Keywords:

MOLECULAR-DYNAMICS SIMULATIONS

PHASE-EQUILIBRIA

CARBON-DIOXIDE

METHANE ADSORPTION

SHALE

TRANSPORT

BEHAVIOR

NANOPORES

MIXTURES

WATER

Modeling Nanoconfinement Effects Using Active Learning

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