OLI’s latest release expands the thermodynamic database across six industry verticals, adding new species and reaction data where our customers’ most technically demanding problems require it.
Each OLI release is driven by a combination of customer requests, emerging industry needs, and advances in the underlying thermodynamic data. v12.6 is no exception. This release adds new species and reaction sets spanning CO₂ transport chemistry, oil and gas production fluids, critical mineral processing, PFAS-impacted water systems, biological molecules, and a broad set of cross-cutting industrial chemicals. Below is a technical summary of what’s been added and why it matters for simulation accuracy and real-world applicability.
Oil and Gas
New Chemistry Added
Four new species address chemistry spanning upstream completions, downstream processing, and emissions control:
- Choline chloride and hydroxide: Choline chloride is a component of deep eutectic solvents (DES) used in drilling and completion fluids, hydraulic fracturing, and shale inhibition applications. Choline hydroxide, also added in this release, extends this coverage to alkaline DES formulations and finds additional relevance in pharmaceutical and biochemical processing applications.
- Calcium sulfite: a key species in wet flue gas desulfurization (FGD) systems and oxygen scavenging for corrosion control in upstream oil and gas.
- Lactic acid: relevant to desalter wash water chemistry in downstream O&G, as well as fermentation-derived chemical intermediate processes
- Sodium iodide (NaI) — a component of high-density clear brine fluids used in completion and workover operations
Why It Matters
Choline chloride is a hydrogen bond acceptor widely used in the formulation of deep eutectic solvents (DES) for drilling fluid applications, including shale inhibition, lubrication, hydrate inhibition, and hydraulic fracturing. These DES systems are gaining traction as low-toxicity alternatives to KCl, but their aqueous thermodynamics, particularly at elevated temperature and salinity. These additions allow OLI users to model DES-containing completion fluids with the same accuracy applied to conventional brines.
For oil and gas operations, calcium sulfite is an unwanted byproduct that forms when sodium or ammonium bisulfite oxygen scavengers are used in calcium-containing brines. While these bisulfite chemistries are widely used to control dissolved oxygen, predicting calcium sulfite precipitation has historically been a gap in thermodynamic modeling. With this release, OLI’s databank now includes calcium sulfite chemistry alongside the existing sodium and ammonium sulfite redox framework, enabling users to model the full oxygen scavenging process and predict calcium sulfite formation as part of that chemistry. This addresses a longstanding request from oil and gas clients who identified calcium sulfite as an important gap in scale and chemistry management for bisulfite-treated systems.
For downstream operations, calcium sulfite is also a critical intermediate in FGD scrubber chemistry; its accurate representation affects predictions of sulfite oxidation, scaling potential, and corrosion in wet scrubber systems. NaI completes OLI’s coverage of the primary high-density clear brine formulations (CaBr₂, ZnBr₂, NaBr, CaCl₂, and now NaI), enabling density and compatibility calculations across the full range of completion fluid systems.
Critical Materials: Rare Earths and Lithium
New Chemistry Added
Three new species support hydrometallurgical processing and recovery of rare earth elements and lithium:
- Lanthanum oxalate: a precursor to lanthanum oxide in rare earth purification
- Spodumene (alpha and beta phases): both polymorphs now represented, covering the primary hard-rock lithium mineral feedstocks
- Double-layer Al-Li hydroxides: layered double hydroxide (LDH) sorbent species supporting brine-based Direct Lithium Extraction (DLE) processes
Why It Matters
Alpha-spodumene (the naturally occurring form) must be converted to the more reactive beta phase via high-temperature calcination before acid leaching; having thermodynamic data for both polymorphs supports mass and energy balance across the lithium plant from feed to product.
For rare earth separation, lanthanum oxalate precipitation is a common purification step; accurate solubility data allows engineers to optimize precipitation conditions and minimize REE losses to the liquor phase.
Water Treatment and Environmental Chemistry
New Chemistry Added
This release introduces OLI’s first PFAS species:
- Trifluoroacetic acid (TFA): the smallest and most volatile member of the PFAS family, and OLI’s first entry into per- and polyfluoroalkyl substance chemistry
Why It Matters
TFA (CF₃COOH) is a short-chain perfluorocarboxylic acid with high water solubility, low soil adsorption, and significant resistance to conventional treatment processes; properties that make it a priority target in PFAS-impacted water systems. As a weak acid, its speciation is pH-dependent, and its behavior in complex electrolyte matrices (such as industrial wastewater or groundwater with high TDS) requires the kind of rigorous activity coefficient modeling that OLI provides. This addition marks OLI’s entry into PFAS thermodynamics: for the first time, engineers working on PFAS-impacted systems can model TFA partitioning, speciation, and chemical interactions within OLI’s electrolyte framework once it is present in the water phase.
Carbon Capture, Utilization, and Storage (CCUS)
New Chemistry Added
Three new chemistries target CO₂ transport stream composition and mineral-based capture:
- Nitrosylsulfuric acid: recently identified as a corrosive species in CO₂ transport systems
- Methanol: SOx/NOx mixtures including methyl nitrate and nitrate are additional reaction sets added for the CO₂ transport space, capturing impurity interactions that form under real transport conditions
- Magnesium carbonates: thermodynamic data for Mg-based systems used in CO₂ capture
Why It Matters
Anthropogenic CO₂ streams are rarely pure. Depending on the capture source, co-transported impurities, including SOx, NOx, residual methanol, and their reaction products, affect vapor-liquid equilibria, phase behavior, and material compatibility in pipeline and injection systems. Nitrosylsulfuric acid, in particular has emerged as a species of concern in CO₂ transport corrosion studies, and its inclusion in OLI allows engineers to assess its formation and impact on carbon steel and other materials under realistic transport conditions. The methanol–SOx/NOx reaction data extends OLI’s ability to model the full speciation of impurity-laden CO₂ streams. On the capture side, magnesium carbonate thermodynamics includes both stable and metastable hydrated phases, enabling simulation of Mg-based solid sorbent processes and CO₂ mineralization pathways.
Biological Chemicals
New Chemistry Added
Four proteinogenic amino acids and their associated salts have been added to the OLI database:
- Glutamic acid, aspartic acid, isoleucine, and valine; including sodium and hydrochloride salt forms
Why It Matters
These species were added in response to a specific request for life marker modeling in planetary science, supporting work on the identification of amino acids as biosignatures in extraterrestrial aqueous environments. Amino acids are zwitterionic electrolytes whose speciation, solubility, and activity are strongly dependent on pH and ionic strength, making OLI’s electrolyte thermodynamic framework well-suited for modeling their behavior in complex aqueous matrices. Beyond planetary science, these additions are relevant to fermentation broth chemistry, pharmaceutical crystallization, and biodegradable polymer synthesis, where accurate prediction of amino acid solubility and ion pairing affects process design and yield.
Chemicals and Cross-Cutting Applications
New Chemistry Added
Five additional species with broad industrial applicability round out the release:
- Glycerol: a polyol platform chemical relevant to organic synthesis, cosmetics, pharmaceuticals, and biorefinery processes
- Sodium propionate: used in food preservation, coatings, and adhesive formulations
- Sodium thiocyanate: relevant to hydrometallurgical processing, and chemical synthesis
- Sodium metabisulfite (Na₂S₂O₅): an oxygen scavenger widely used in O&G and wastewater treatment
- Benzyl alcohol: used as a reactive diluent in epoxy systems, as a pharmaceutical solvent, and in cleaning formulations
Why It Matters
These additions address gaps identified through user requests across OLI’s customer base. Sodium thiocyanate is notably relevant as a hydrometallurgical reagent, particularly in gold leaching operations. Sodium metabisulfite is a widely deployed oxygen scavenger whose hydrolysis equilibria and reaction with dissolved oxygen in brine systems can now be modeled explicitly rather than treated as a lumped removal efficiency. Glycerol’s inclusion supports modeling of biorefinery aqueous streams and pharmaceutical crystallization systems where polyol-water-salt interactions affect product recovery.
What This Means for You
Across all six categories, v12.6 follows a consistent principle: the chemistry in OLI should reflect the chemistry in your process. Whether that means capturing the speciation of a PFAS contaminant in a complex groundwater matrix, predicting lithium intercalation selectivity in a DLE sorbent system, or accurately representing the impurity reactions in a CO₂ transport pipeline, these additions reduce the gap between what your system actually contains and what your model can represent.
Ready to explore what’s new? Reach out to your OLI account team or download now to get started with v12.6.