diff --git a/web/content/docs/benchmarks/reactive-transport/kineticreactant_allascomponents/KineticReactant2.gif b/web/content/docs/benchmarks/reactive-transport/kineticreactant_allascomponents/KineticReactant2.gif new file mode 100644 index 0000000000000000000000000000000000000000..b0a3d2f2ca3eaafc52ec41e33a591205fc10ceda --- /dev/null +++ b/web/content/docs/benchmarks/reactive-transport/kineticreactant_allascomponents/KineticReactant2.gif @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f263490a1e4be96f5c5dc50ba6afaeb962c89d97ecb37a4ba9e3acbb778bc041 +size 284182 diff --git a/web/content/docs/benchmarks/reactive-transport/kineticreactant_allascomponents/KineticReactant2.pandoc b/web/content/docs/benchmarks/reactive-transport/kineticreactant_allascomponents/KineticReactant2.pandoc new file mode 100644 index 0000000000000000000000000000000000000000..29bda8d48ff24e846843a5a19e087034ec4d8eb9 --- /dev/null +++ b/web/content/docs/benchmarks/reactive-transport/kineticreactant_allascomponents/KineticReactant2.pandoc @@ -0,0 +1,93 @@ ++++ +author = "Johannes Boog" +weight = 143 +project = "Parabolic/ReactiveTransport/KineticReactant_AllAsComponents/" +date = "2010-06-25T14:41:09+01:00" +title = "Solute transport including kinetic reaction" + +[menu] + [menu.benchmarks] + parent = "Reactive transport" + ++++ + +{{< data-link >}} + + + + +## Overview + +This scenario describes the transport of two solutes (Snythetica and Syntheticb) through a saturated media. +Both solutes react to Productd according to $\text{Productd}=\text{Synthetica}+0.5~\text{Syntheticb}$. +The speed of the reaction is described with a first--order relationship $\frac{dc}{dt}=U(\frac{c_{\text{Synthetica}}}{K_m+c_{\text{Syntheticb}}})$. +The coupling of OGS-6 and IPhreeqc used for simulation requires to simulate the transport of H^+^--ions, additionally. +This is required to adjust the compulsory charge balance computation executed by Phreeqc. +The solution by OGS-6--IPhreeqc will be compared to the solution by a coupling of OGS-5--IPhreeqc. + + +## Problem Description + +**1d scenario:** +The 1d--model domain is 0.5 m long and discretized into 200 line elements. +The domain is saturated at start--up ($p(t=0)=$ 1.0e-5 Pa). +A constant pressure is defined at the left side boundary ($g_{D,\text{upstream}}^p$) and a Neumann BC for the water mass out-flux at the right side ($g_{N,\text{downstream}}^p$). +Both solutes, Synthetica and Syntheticb are present at simulation start--up at concentrations of $c_{\text{Synthetica}}(t=0)=c_{\text{Syntheticb}}(t=0)= 0.5$ mol kg^-1^~water~, the influent concentration is 0.5 mol kg^-1^~water~ as well. +Productd is not present at start--up ($c_{\text{Productd}}(t=0)=0$); neither in the influent. +The initial concentration of $\text{H}^+$--ions is 1.0e-7 mol kg^-1^~water~; the concentration at the influent point is the same. +Respective material properties, initial and boundary conditions are listed in the tables below. + +**2d scenario:** +The 2d--scenario only differs in the domain geometry and assignement of the boundary conditions. +The horizontal domain is 0.5 m in x and 0.5 m in y direction, and, discretized into 10374 quadratic elemtents with an edge size of 0.0025 m. + + + +----------------------------------------- + +|Parameter | Description | Value | Unit | +|:-------- | :---------- | :---- | :--- | +| $\phi$ | Porosity | 1.0 | | +| $\kappa$ | Permeability | 1.157e-12 | m^2^ | +| $S$ | Storage | 0.0 | | +| $a_L$ | long. Dispersion length | 0.0 | m | +| $a_T$ | transv. Dispersion length | 0.0 | m | +| $\rho_w$ | Fluid density | 1.0e+3 | kg m^-3^ | +| $\mu_w$ | Fluid viscosity | 1.0e-3 | Pa s | +| $D_{\text{H}^+}$ | Diffusion coef. for $\text{H}^+$ | 1.0e-7 | m^2^ s | +| $D_{solutes}$ | Diffusion coef. for Synthetica, Syntheticb and Productd | 1.0e-12 | m^2^ s | +| $U$ | Reaction speed constant | 1.0e-3 | h^-1^ | +| $K_m$ | Half--saturation constant | 10 | mol kg^-1^~water~ | + +Table: Media, material and component properties + + +----------------------------------------- + +| Parameter | Description | Value | Unit | +|:--------- | :---------- | :---- | :--- | +| $p(t=0)$ | Initial pressure | 1.0e+5 | Pa | +| $g_{N,downstream}^p$ | Water outflow mass flux | -1.685e-02 | mol kg^-1^~water~ | +| $g_{D,upstream}^p$ | Pressure at inlet | 1.0e+5 | Pa | +| $c_{Synthetica}(t=0)$ | Initial concentration of Synthetica | 0.5 | mol kg^-1^~water~ | +| $c_{Syntheticb}(t=0)$ | Initial concentration of Syntheticb | 0.5 | mol kg^-1^~water~ | +| $c_{Productd}(t=0)$ | Initial concentration of Productd | 0 | mol kg^-1^~water~ | +| $c_{\text{H}^+}(t=0)$ | Initial concentration of $\text{H}^+$ | 1.0e-7 | mol kg^-1^~water~ | +| $g_{D,upstream}^{Synthetica_c}$ | Concentration of Synthetica | 0.5 | mol kg^-1^~water~ | +| $g_{D,upstream}^{Syntheticb_c}$ | Concentration of Syntheticb | 0.5 | mol kg^-1^~water~ | +| $g_{D,upstream}^{Productd}$ | Concentration of Productd | 0.0 | mol kg^-1^~water~ | +| $g_{D,upstream}^{\text{H}^+}$ | Concentration of $\text{H}^+$ | 1.0e-7 | mol kg^-1^~water~ | + +Table: Initial and boundary conditions + + + +## Results + +The kinetic reaction results in the expected decline of the concentration of Synthetica and Syntheticb, which is super-positioned by the influx of these two educts through the left side. +By contrast, the concentration of Productd increases in the domain. +Over time, opposed concentration fronts for educts and Productd evolve. +Both, OGS-6 and OGS-5 simulations yield the same results in the 1d as well as 2d scenario. +For instance, the difference between the OGS-6 and the OGS-5 computation for the concentration of Productd expressed as root mean squared error is 1.76e-7 mol kg^-1^~water~ (over all time steps and mesh nodes, 1d scenario); the corresponding median absolute error is 1.0e-7 mol kg^-1^~water~. +This verifies the implementation of OGS-6--IPhreeqc. +{{< img src="../KineticReactant2.gif" title="Simulated component concentrations over domain length for different time steps (1d scenario) .">}} diff --git a/web/content/docs/benchmarks/reactive-transport/kineticreactant_allascomponents/KineticReactant2_domain.png b/web/content/docs/benchmarks/reactive-transport/kineticreactant_allascomponents/KineticReactant2_domain.png new file mode 100644 index 0000000000000000000000000000000000000000..0d1596bcf9739218280a8bc35700876bbde212c4 --- /dev/null +++ b/web/content/docs/benchmarks/reactive-transport/kineticreactant_allascomponents/KineticReactant2_domain.png @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b9f0c8ccf0428419ae0cc900c1644570e78e41d6d2a7c1b096189b0003fda8fe +size 15328