This dataset contains the output 6,000, 3-dimensional reactive multi-phase flow and transport aquifer simulations of brine and CO2 leakage into a protective aquiver in California’s San Joaquin Valley and input data files detailing the geologic mesh, aquifer physical properties and CO2 and brine injection rates. This data set was generated as an ongoing effort with the US DOE National Risk Assessment Partnership (NRAP) to evaluate the effectiveness of monitoring techniques to detect brine and CO2 leakage from legacy wells into underground sources of drinking water overlaying a CO2 storage reservoir.

Each simulation contains a unique set of input parameters, generated stochastically. The outputs consist of these upper three geologic layers (from top): the Etchegoin, Macoma-Chanac, Santa Margarita-McLure formations. These simulations span the several distances (1, 3 and 6 km or wells W31-0.2, W31-0.5 and W31-1.0, respectively) from the CO2 injector, initiated from bottom hole pressure and saturation to calculate wellbore leakage from the storage reservoir, with low and high regional groundwater gradients and wellbore leakage into 5 leaky nodes. The dataset includes 1,000 unique simulations for each distance, which each contain a unique aquifer heterogeneity, aquifer and caprock permeability, and two model generations are included with a high permeability (prod07) and hybrid permeability (prod09). The range of permeability distributions is listed in Table 1. Each model generation consists of 3,000 simulations.

Included in the dataset are the leakage rates determined from 2D wellbore models which utilize the pressure and CO2 saturation from LBL's reservoir simulations, NUFT mesh files with distributed lithology, NUFT rocktab files which describe the material properties for the geologic layers and the NUFT input files and post-processed output 'ntab' files. Each ntab file contains spatial (rows) and temporal (columns) model output tables for each model cell, the locations (x,y,z) and dimensions for each cells (dx, dy, dz).

Table 1. Permeability distribution ranges for prod07 and prod09 model generations

    Geologic Layer:
    Permeability Range (log10 m^2)


    prod07
    prod09


    Etchegoin
    -12.92 to -10.92
    -13.70 to -11.44


    Macoma-Chanac
    -12.72 to -10.72
    -13.50 to -11.24


    Santa Margarita-McLure
    -12.70 to -10.70
    -13.48 to -11.22

The input files used to generate the model include which are included in the dataset are:

Time series of CO2 leakage input into the model (ex: Q_brn.W31-0.2.sim1000.layers123.tab) Time series of CO2 leakage input into the model (ex: Q_CO2.W31-0.2.sim1000.layers123.tab) Physical properties of the aquifer materials detailing the aquifer porosity, solid density, partitioning coefficients, permeabilities and van-Genuchten parameters detailed in a NUFT rocktab file: (ex: sim1000.usnt.rocktab) Numerical mesh and geologic data assigned to each model cell detailed in a NUFT genmsh format (ex: sim1000.mesh_k16.prod07.trans.genmsh)

The primary output parameters are:

pH (use absolute value) Change in TDS (mg/kg) Change in Pressure (Pa) Change CO2 gas saturation (fraction range 0.0-1.0)

for example, the directory /p/lscratchh/mansoor1/nrap/kimberlina/prod09/mainfiles/sim1000/W31- 0.2 contains:

sim1000.W31-0.2.trans.pH.red.ntab sim1000.W31-0.2.no_bg.trans.TDS.red.ntab sim1000.W31-0.2.usnt.P.deltabg.red.ntab sim1000.W31-0.2.usnt.CO2_sat.deltabg.red.ntab

Each row in the NTAB files consist of model output per numerical grid cell. Each output file contains 33 columns (variables), including the information of numerical records, geologic location and sizes and the simulated parameter values over time. The first 13 variables are about numerical records and relative geologic information for a simulation grid:

1. index: simulation index
2. i: the ith grid of x-axis
3. j: the ith grid of y-axis
4. k: the ith grid of z-axis
5. element_ref: element reference
6. nuft_ind: nuft index
7. x: grid location in the x axis direction
8. y: grid location in the y axis direction
9. z: grid location in the z axis direction
10. dx: grid length in the x axis direction
11. dy: grid length in the y axis direction
12. dz: grid length in the z axis direction
13. volume: volume of the simulation grid

The remainder (14, 15, 16...) variables are the simulated parameter values over time, take Pressure as an example, are:

1. 0.0y: initial pressure per cell.
2. 10.0y: simulated pressure at the end of the 10th year.
3. 20.0y: simulated pressure at the end of the 20th year.

... (repeated for every 10 years until 200 years)...

The model extends 10,000 m, 5,000 m and 1,411 m in the x,y and z dimensions, respectively. The mesh consists of 164,832 cells with mesh dimensions of 101 x 51 x 32 (nx, ny, nz), with cell dimensions ranging from 100 m laterally (along x and y-axis) and model layers are as designated in the z-axis:

Layer 1: atmosphere (1e-30 m thick) Layer 2: upper caprock (10 m thick) Layers 3-13: Etchegoin (536.23 m thck) Layers 14-27: Macoma-Chanac (679.04 m thick) Layers 28-32: Santa Margarita-McLure (185.94 m thick) The wellbore is placed along node i=51, j=26, and extends vertically along 5 nodes from the top to the bottom of the model.

Special instructions when extracting files:

Each Gzip archive (ex: prod07.sim1000-sim00099.tar.gz) contains 100 simulations. Gzip archives should be transferred into base directories (ie. In Linux: mkdir prod07; mv prod07.*.tar.gz prod07/.) before extracting, or files will be overwritten. Each sub-simulation tree should have the following file structure pattern (using the linux 'tree' command):

  |-- prod07
  |   |-- sim0001
  |       |-- W31-0.2
  |       |   |-- Q_brn.W31-0.2.sim0001.layers123.tab
  |       |   |-- Q_co2.W31-0.2.sim0001.layers123.tab
  |       |   |-- sim0001.W31-0.2.no_bg.trans.TDS.red.ntab
  |       |   |-- sim0001.W31-0.2.trans.pH.red.ntab
  |       |   |-- sim0001.W31-0.2.usnt.CO2_sat.deltabg.red.ntab
  |       |   |-- sim0001.W31-0.2.usnt.P.deltabg.red.ntab
  |       |-- W31-0.5
  |       |   |-- Q_brn.W31-0.5.sim0001.layers123.tab
  |       |   |-- Q_co2.W31-0.5.sim0001.layers123.tab
  |       |   |-- sim0001.W31-0.5.no_bg.trans.TDS.red.ntab
  |       |   |-- sim0001.W31-0.5.trans.pH.red.ntab
  |       |   |-- sim0001.W31-0.5.usnt.CO2_sat.deltabg.red.ntab
  |       |   |-- sim0001.W31-0.5.usnt.P.deltabg.red.ntab
  |       |-- W31-1.0
  |       |   |-- Q_brn.W31-1.0.sim0001.layers123.tab
  |       |   |-- Q_co2.W31-1.0.sim0001.layers123.tab
  |       |   |-- sim0001.W31-1.0.no_bg.trans.TDS.red.ntab
  |       |   |-- sim0001.W31-1.0.trans.pH.red.ntab
  |       |   |-- sim0001.W31-1.0.usnt.CO2_sat.deltabg.red.ntab
  |       |   |-- sim0001.W31-1.0.usnt.P.deltabg.red.ntab
  |       |-- sim0001.mesh_k16.prod07.trans.genmsh

Disclaimer

This document was prepared as an account of work sponsored by an agency of the United States government. Neither the United States government nor Lawrence Livermore National Security, LLC, nor any of their employees makes any warranty, expressed or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States government or Lawrence Livermore National Security, LLC. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States government or Lawrence Livermore National Security, LLC, and shall not be used for advertising or product endorsement purposes.

Lawrence Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear Security Administration under Contract DE-AC52-07NA27344. This report was reviewed and released as LLNL-MI-753464.