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Molecular Dynamics Simulation of Diffusion and Electrical Conductivity in...
Molecular modeling of water and cation transport in clay mineral nanopores, and a method of obtaining electrical conductivity values from the simulated diffusion coefficients.... -
Molecular Dynamics Simulation of Resin Adsorption at Kaolinite Edge Sites:...
Molecular simulation of crude oil (resin) adsorption onto hydroxylated edge surfaces of the clay mineral kaolinite. Trends in adsorption are observed with changes in salinity... -
Computational Evaluation of Mg–Salen Compounds as Subsurface Fluid Tracers:...
Molecular modeling of metal-salen tracer compounds interacting with oil-water mixtures and in mineral pores. -
Adsorption of Aqueous Crude Oil Components on the Basal Surfaces of Clay...
Molecular simulation of crude oil adsorption onto clay mineral surfaces. Trends in adsorption are observed with changes in salinity, clay properties, and temperature. This work... -
Integrative computational approaches to inform relative bioaccumulation...
Datasets included in the entry are Results from the US Environmental Protection Agency Sequence Alignment to Predict Across Species Susceptibility (SeqAPASS) tool and from the...