neqsim-produced-water-scale-screening

name	neqsim-produced-water-scale-screening
version	0.1.0
description	Public produced-water brine builder and screening-level scale evaluation. USE WHEN: a task needs to turn an ion analysis, preset, or TDS value into a NeqSim-ready electrolyte ion mapping and a quick scale/mixing-incompatibility screening (BaSO4, SrSO4, CaSO4, CaCO3), and should be directed to validated NeqSim checkScalePotential methods for design-grade work.
last_verified	2026-06-02
requires	{"python_packages":[],"java_packages":[],"env":[],"network":[]}

Produced Water Scale Screening

Use this skill to build a normalized produced-water (brine) description from an ion analysis, a built-in preset, or a single total-dissolved-solids value; check its charge balance; and emit a NeqSim-ready ion mapping for neqsim.thermo.util.ProducedWaterFluidBuilder. It also computes screening-level scale saturation indices, a two-water mixing-incompatibility sweep, and informational CO2/H2S corrosion flags. It is intentionally simple and should guide users toward validated NeqSim electrolyte-CPA scale calculations for real work.

When to Use

• When a user wants to convert a water analysis into a NeqSim electrolyte fluid input.
• When a user asks which oilfield scales (barite, celestite, gypsum/anhydrite, calcite) a water tends to form.
• When screening seawater-injection or commingling incompatibility (formation-water Ba/Sr meeting injected SO4).
• When an agent should explain that validated NeqSim methods are required for design-grade scale and inhibitor work.

Inputs

• ions_mg_l: explicit ion concentrations in mg/L (e.g. Na+, Cl-, Ca++, Mg++, Ba++, Sr++, SO4--, HCO3-).
• preset: one of seawater, formation_water_high_ba, brackish.
• tds_mg_l: total dissolved solids in mg/L (modelled as pure NaCl).
• temperature_c: temperature in C (default 25.0).
• pressure_bara: pressure in bara (default 1.0).
• ph: optional in-situ pH (required for calcite screening).
• For corrosion flags: co2_mol_percent, h2s_mol_percent of the associated gas.

Exactly one of ions_mg_l, preset, or tds_mg_l must be supplied to build.

Outputs

• tds_mg_l: sum of ion concentrations in mg/L.
• molality: ion molality in mol/kg.
• ionic_strength_mol_kg: brine ionic strength in mol/kg.
• charge_balance_error_pct: cation-anion imbalance as a percentage.
• neqsim_components: mole-fraction mapping of water + ions for the NeqSim builder.
• neqsim_available: whether the optional NeqSim package is importable.
• ScaleResult.saturation_index: log10(IAP/Ksp) per mineral; >0 means supersaturation.
• ScaleResult.risk / MixIncompatibility.risk: low, moderate, high, or unknown.
• MixIncompatibility.worst_fraction_a / worst_saturation_index: worst blend point.
• corrosion_flags: human-readable CO2/H2S screening flags.
• warnings: non-fatal screening warnings (charge balance, ionic-strength validity, unsupported ions).

Engineering Method

Ion concentrations are converted to molality with public molar masses. Ionic strength is I = 0.5 * sum(m_i * z_i^2). Activity coefficients use the Davies equation log10(gamma) = -A * z^2 * (sqrt(I)/(1+sqrt(I)) - 0.3*I) with A = 0.509. For each scale the saturation index is SI = log10(IAP / Ksp) where IAP = (gamma*m_cation)*(gamma*m_anion), using public 25 degC solubility products (BaSO4 1.08e-10, SrSO4 3.44e-7, CaSO4 gypsum 3.14e-5, CaCO3 calcite 3.36e-9). Carbonate is derived from bicarbonate and pH via [CO3--] = K2 * [HCO3-] / [H+] with K2 = 4.69e-11. The mixing sweep blends two waters on a volume basis and reports the worst-case SI per mineral. Risk bands: SI >= 0.5 high, SI >= 0.0 moderate, otherwise low; missing ions or pH give unknown.

This is not a Pitzer or electrolyte-EOS model. Solubility products are fixed at 25 degC, and the Davies model is only valid up to roughly 0.5 mol/kg, so indices for concentrated brines are indicative only.

Python Usage Pattern

from produced_water_scale_screening import ProducedWaterBuilder, ScaleScreener

builder = ProducedWaterBuilder()
formation = builder.build(preset="formation_water_high_ba", ph=6.5)
seawater = builder.build(preset="seawater", ph=8.1)

# NeqSim electrolyte-CPA builder input:
print(formation.neqsim_components)

screener = ScaleScreener()
for result in screener.screen(seawater).results:
    print(result.salt, result.saturation_index, result.risk)

# Seawater-injection incompatibility (Ba/Sr meeting SO4):
for item in screener.mixing_incompatibility(formation, seawater):
    print(item.salt, item.worst_fraction_a, item.worst_saturation_index, item.risk)

If the optional neqsim Python package is available, the result records that fact so an agent can recommend moving to validated NeqSim scale workflows. If not, the example still runs with the public screening logic.

Validation Checklist

• Exactly one of ions_mg_l, preset, or tds_mg_l is provided.
• Ion concentrations are finite and non-negative.
• Charge balance error is reviewed (warned above 10%).
• pH is supplied when calcite screening is required.
• Ionic-strength validity warning is heeded for concentrated brines.
• Saturation indices are not used as inhibitor doses, deposition rates, or operating limits.
• Real scale work is redirected to validated NeqSim electrolyte-CPA methods and qualified review.

Common Mistakes

Symptom	Cause	Fix
Calcite always unknown	pH not supplied	Provide in-situ pH so [CO3--] can be derived
BaSO4 unknown for a single water	No sulfate (or no barium) present	Use the mixing sweep with a sulfate-bearing water
SI looks too low for a strong brine	Davies model beyond validity (I > 0.5)	Treat as indicative; rerun with NeqSim checkScalePotential
Ion ignored	Unrecognized ion name	Use supported names (Na+, Ca++, Ba++, SO4--, ...)

Limitations

• No electrolyte-EOS or Pitzer activity model is performed in this skill.
• Solubility products are fixed at 25 degC; no temperature or pressure dependence.
• No kinetics, supersaturation ageing, or deposition modelling.
• No proprietary scale models, inhibitor correlations, or company operating limits.
• Not suitable for scale-management design, inhibitor selection, or operating-limit decisions.

Related NeqSim Functionality

This educational screening corresponds to validated, rigorous functionality in the NeqSim Java library that a qualified engineer should use for design-grade work:

• neqsim.thermo.util.ProducedWaterFluidBuilder — builds an electrolyte-CPA produced-water system from TDS, a type preset, or explicit ions (the neqsim_components mapping feeds createFromIons).
• neqsim.thermodynamicoperations.ThermodynamicOperations#checkScalePotential(int) — rigorous scale-potential evaluation on an electrolyte-CPA fluid.
• neqsim.thermodynamicoperations.ThermodynamicOperations#addIonToScaleSaturation(int, String, String) — register a scale salt / ion pair for saturation tracking.
• neqsim.process.chemistry.scale.ElectrolyteScaleCalculator — activity-corrected saturation index (CaCO3, BaSO4, CaSO4, SrSO4) from ion mg/L.
• neqsim.process.chemistry.scale.ScaleKinetics — induction time and reaction-vs-transport growth regime on top of a saturation index.
• neqsim.process.chemistry.scale.BrineMixingScaleEvaluator — mixing-fraction sweep for incompatible brines (worst mineral and mixing fraction).
• neqsim.process.corrosion.PipeSegmentIntegrity — coupled per-segment CO2 corrosion + CaCO3 scale profile along a PipeBeggsAndBrills line (locate worst corrosion/scale segments).

In Python the same classes are reachable through the neqsim package (for example from neqsim import jneqsim).

References

• NeqSim repository: https://github.com/equinor/neqsim
• NeqSim Skills Guide: https://github.com/equinor/neqsim/blob/master/docs/integration/skills_guide.md
• NORSOK M-001 (materials selection) and ISO 15156 / NACE MR0175 (sour service) for the corrosion-flag context.
• Public oilfield-scale literature on barite/celestite/calcite saturation for background.