Hailin Deng

Upscaling of reactive mass transport in fractured rocks with multimodal reactive mineral facies.

[1] This paper presents a methodology for upscaling matrix‐material transport parameters in fractured‐flow dominated systems with multimodal reactive mineral facies. The upscaling method provides a theoretical and practical link between controlled experimental results at the laboratory/bench scale and multikilometer field scales at which contaminant remediation and risk assessment are actually conducted. As sorption reactions in matrix are in part determined by mineral properties, a new conceptual model is developed to reflect the hierarchical structure of reactive mineral facies at the microform, mesoform, and macroform scales. The conceptual model of hierarchical reactive matrix mineral facies is integrated with a dual‐porosity model for simulating diffusion of solutes out of fractures and sorption onto the matrix minerals. By assuming that sorption reactions primarily occur in the rock matrix, we develop a multimodal spatial random function for characterizing both the tortuosity (physical heterogeneity) and sorption coefficient (chemical heterogeneity) at different scales in the rock matrix. The effective tortuosity at the field scale is derived by volume averaging of mass transfer coefficient for a conservative species. Subsequently, using a sorbing species (e.g., uranium), we derive the equations for upscaling the sorption coefficients in a saturated, fractured‐rock system for field‐scale simulations. The effective field‐scale tortuosity and sorption coefficient are related to their mean, variance, integral scale, and domain size along a pathway through a three‐ dimensional flow field. The upscaled values increase with the integral scale and are larger than their geometric mean. Simulations conducted with upscaled sorption coefficients and tortuousities are compared very well with high‐resolution Monte Carlo simulations capturing the parameter spatial variations. Results of this study can be extended to explore scaledependenceofotherimportant transportparametersforfractured‐rocksolutetransport. Citation: Deng, H., Z. Dai, A. Wolfsberg, Z. Lu, M. Ye, and P. Reimus (2010), Upscaling of reactive mass transport in fractured rocks with multimodal reactive mineral facies, Water Resour. Res., 46, W06501, doi:10.1029/2009WR008363.

Quantification of uncertainty in pedotransfer function-based parameter estimation for unsaturated flow modeling

[1] While pedotransfer functions (PTFs) have long been applied to estimate soil hydraulic parameters for unsaturated flow and solute transport modeling, the uncertainty associated with the estimates is often ignored. The objective of this study is to evaluate uncertainty of the PTF-estimated soil hydraulic parameters and its effect on numerical simulation of moisture flow. Contributing to the parameter estimation uncertainty are (1) the PTF intrinsic uncertainty caused by limited data used for PTF training and (2) the PTF input uncertainty in pedotransfer variables (i.e., PTF inputs). The PTF intrinsic uncertainty is assessed using the bootstrap method by generating multiple bootstrap realizations of the soil hydraulic parameters; the realizations follow normal or lognormal distributions. The PTF input variables (i.e., bulk density and soil texture) are obtained using the cokriging technique. The PTF input uncertainty is quantified by assuming that the cokriging estimates follow a normal distribution. Our results show that the PTF input uncertainty dominates over the PTF intrinsic uncertainty and determines the spatial distribution of the PTF parameter estimation uncertainty. When the parameter estimation uncertainty is included, the spatial variability of the measured soil hydraulic parameters is better captured. This is also the case for the observed moisture contents, whose spatial variability is well bracketed by the prediction intervals. However, this is only possible after the PTF input uncertainty is considered. These results suggest that additional sample acquisition for the PTF input variables would have a more favorable impact on reduction of the parameter estimation uncertainty than collecting additional soil hydraulic parameter measurements for PTF development.

Upscaling retardation factor in hierarchical porous media with multimodal reactive mineral facies

Aquifer heterogeneity controls spatial and temporal variability of reactive transport parameters and has significant impacts on subsurface modeling of flow, transport, and remediation. Upscaling (or homogenization) is a process to replace a heterogeneous domain with a homogeneous one such that both reproduce the same response. To make reliable and accurate predictions of reactive transport for contaminant in chemically and physically heterogeneous porous media, subsurface reactive transport modeling needs upscaled parameters such as effective retardation factor to perform field-scale simulations. This paper develops a conceptual model of multimodal reactive mineral facies for upscaling reactive transport parameters of hierarchical heterogeneous porous media. Based on the conceptual model, covariance of hydraulic conductivity, sorption coefficient, flow velocity, retardation factor, and cross-covariance between flow velocity and retardation factor are derived from geostatistical characterizations of a three-dimensional unbounded aquifer system. Subsequently, using a Lagrangian approach the scale-dependent analytical expressions are derived to describe the scaling effect of effective retardation factors in temporal and spatial domains. When time and space scales become sufficiently large, the effective retardation factors approximate their composite arithmetic mean. Correlation between the hydraulic conductivity and the sorption coefficient can significantly affect the values of the effective retardation factor in temporal and spatial domains. When the temporal and spatial scales are relatively small, scaling effect of the effective retardation factors is relatively large. This study provides a practical methodology to develop effective transport parameters for field-scale modeling at which remediation and risk assessment is actually conducted. It does not only bridge the gap between bench-scale measurements to field-scale modeling, but also provide new insights into the influence of hierarchical mineral distribution on effective retardation factor.