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A finite-difference algorithm used to simulate radial diffusion, adsorption, and reactions of chlorinated ethenes in porous media

January 20, 2022

Simulations of radial diffusion, adsorption, and reactions of volatile organic compounds (VOCs) - trichloroethene (TCE), cis-1,2-dichloroethene (cDCE), vinyl chloride (VC), trichlorofluoroethene (TCFE) - and bromide (Br) in a porous media are conducted using rock properties identified from a mudstone aquifer in the Newark Basin, near West Trenton, New Jersey. The simulations are conducted using a finite-difference algorithm that was prepared for this investigation to solve the equation for radial diffusion, linear equilibrium adsorption, and zero- and first-order biodegradation. The simulations are conducted for a section of a rock matrix and the georeferencing is based on the locations of the well from which concentration data were collected and analyzed as part of this investigation. The model simulates concentrations in the porous media and in a borehole, which provides the boundary condition for the porous media domain. Rock properties controlling the diffusion, adsorption, and reaction of VOCs in the rock matrix are assumed to be spatially uniform. This program simulates radial diffusion, adsorption, and reaction of TCE, cDCE, VC, and TCFE in a borehole diffusion test. Adsorption is modeled by a linear sorption isotherm.