Li-Reactive-Water-Group / BioRT-HBV

BioRT-HBV is a catchment scale reactive transport model that can simulate a variety of biogeochemical processes using hydrology as simulated by HBV-light model.
MIT License
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Add output of reaction rate #12

Closed WeiZhiWater closed 3 years ago

WeiZhiWater commented 3 years ago

Can we also output the daily "reaction rate" from each pool/zone, so we can have a quick check on reaction? Maybe it is worth a separate output file, as we may have multiple minerals and each mineral have at least two reaction rates from "UZ" and "LZ" zones?

shiyuning commented 3 years ago

What do you mean by reaction rate? Change of concentration of each species caused by reaction?

WeiZhiWater commented 3 years ago

What do you mean by reaction rate? Change of concentration of each species caused by reaction?

yes, specifically, I guess daily "reaction rate" [mol/d] could make more sense. Not the rate constant k, but the actual daily reaction rate under the effects of soil moisture and temperature.

WeiZhiWater commented 3 years ago

Hi, Yuning:

Just use the following equation to calculate the daily reaction rate: let's for C_t is the mineral concentration [mol/L-poroous medium] at the time of t day.

So the reaction rate is for the t day is: (C_t - C_t-1) [mol/L-poroous medium] V [m3] porosity [m3/m3] * 1000

shiyuning commented 3 years ago

@WeiZhiWater What V should we use? So reaction rate is not per unit volume?

WeiZhiWater commented 3 years ago

That's a good question. I tended to look at the whole watershed reaction rate (not comparing reaction rate in each grid). It is more useful when we are expecting the changed reaction rate by changing its rate constant, soil moisture/temperature function, or just quantifying the contribution of reaction rate by each zone (shallow GW, deep GW). So I think the whole reaction rate over the unit (or sub-catchment) is more useful? So V probably should be the total volume of each zone (shallow GW, deep GW) over the unit (or sub-catchment). What do you think?

WeiZhiWater commented 3 years ago

Or is it the catchment (or sub-catchment) are not defined in the HBV?

shiyuning commented 3 years ago

@WeiZhiWater It is not being used when you have only one sub-catchment. Everything is depth based.

WeiZhiWater commented 3 years ago

Then perhaps we have to use the depth and output reaction rate in the unit of mol/m2/d. I think we can use this.

shiyuning commented 3 years ago

Should I use total concentration or primary concentration?

WeiZhiWater commented 3 years ago

I think we should target the solid phase for outputting their reaction rates. That means, to use the total concentration since the solid-phase won't have speciation (total concentration should be equal to primary concentration).

shiyuning commented 3 years ago

Thanks, @WeiZhiWater . I am not sure what the purpose of the printed reaction rate is. If it is to check if the change of concentration is OK, shouldn't we just use mol/L/d? Perhaps I didn't understand this correctly.

WeiZhiWater commented 3 years ago

I think it is easier to do a self-check. For example, 1) check the mass balance of chemical reaction, the released chemicals from solid-phase vs. discharged and stored mass in streamflow and soil/gw water; 2) I guess would be easier to track how reaction and environmental conditions works, for example, is reaction happening as I would expect. For example, a double rate constant is expected to release 2x more solutes into water phase, but the concentration may not be doubled (due to water storage changes). But from the reaction output, at least, we know the system (reaction) is working properly, just need to check on other factors.