home.social

#thermodynamics — Public Fediverse posts

Live and recent posts from across the Fediverse tagged #thermodynamics, aggregated by home.social.

  1. 🧪 The “Oversaturation Illusion” in Kryvbas Mine Waters

    While modeling Kryvbas water chemistry (R + PHREEQC), I found a fundamental issue in how saturation is often evaluated.

    We usually calculate calcite equilibrium from ion concentrations — fine for fresh water.
    But Kryvbas mine waters are brines, where ionic strength and complexation dominate.

    📉 Results from ~1000 samples (minteq.v4):
    - Once salinity exceeds ~3 g/L, Ca²⁺ activity drops sharply.
    - At 15–20 g/L, calcium activity coefficient is ≈ 0.35.

    Meaning: more than half of the “calcium concentration” is inert — a dead load that cannot form precipitates.

    This explains why traditional methods predicted oversaturation where the water was actually aggressive and dissolving rocks.

    Modeling: PHREEQC + minteq.v4 (US EPA), Davis equation.

    #Hydrogeochemistry #WaterChemistry #PHREEQC #Geochemistry #Groundwater
    #Mining #Tailings #IonActivity #Thermodynamics #Kryvbas #OpenScience #RStats #SvystunovaGully

  2. In my research on the impoundment for highly mineralized mine water, I identified two distinct zones of carbonate mineral dissolution within the underlying carbonate aquifer.

    The inner zone is caused by the primary aggressiveness of the mine water toward carbonates.

    The outer zone appears after the leaking water has almost reached equilibrium with carbonate minerals — and its behaviour closely resembles freshwater–seawater mixing dissolution.

    On the figure, outer zone (III) is marked by the sharp drop in the calcite saturation index.

    The crucial point is this:
    👉 The outer dissolution zone (III) creates enhanced pathways for further migration of mine water through the aquifer.
    ❗ It behaves like a positive-feedback system, progressively increasing its own permeability.

    All details, and modelling results are documented in the latest draft of my monograph (v0.75):
    🔗 zenodo.org/records/16741148

    #Geochemistry #Rstats #MixingCorrosion #PHREEQC #SvystunovaGully #Contamimation #Groundwater #Thermodynamics #MineWater

  3. Behind the scenes of “beautiful scientific graphics”

    If you think that clean, elegant visuals in scientific reports are produced in a couple of clicks — I’m here to disappoint you. 🙂

    Here’s one of many failed attempts to visualize results based on thermodynamic modeling of geochemical processes.

    Turning raw multidimensional data into something that a human reader can intuitively grasp is a separate challenge — with dozens of input parameters and only a few truly useful outcomes.

    Good science is not only about computation, but also about communication.

    #Geochemistry #DataViz #Rstats #Clustering #EnvironmentalModelling #ScienceCommunication #PHREEQC #WaterPollution #SvystunovaGully #Contamimation #Groundwater #Infographics #PCA #Thermodynamics

  4. 💧 In my geochemical research, I often go beyond pure PHREEQC and use the RedModRphree package in R.
    It’s a powerful bridge between thermodynamic modeling and data analysis — allowing Pourbaix (Eh–pH) diagrams to be computed for complex, multicomponent systems with a focus on a specific element.

    Here are examples of modeled speciation diagrams for vanadium, lead, and zinc, based on the same high mineralized water sample composition.
    They clearly illustrate how each element behaves under changing redox and pH conditions — from soluble oxyanions to sparingly soluble solid phases.

    #Geochemistry #Rstats #PHREEQC #DataScience #EnvironmentalChemistry #Hydrogeology #Redox #PourbaixDiagram #Thermodynamics #OpenScience #RedModRphree