{
  "authors": [],
  "basis": {
    "capacity": "4398 t/a of 35 wt% solution (1539 t/a MeMgBr): 879.5 batches/a of 5000 kg in 7920 h on a dedicated train (555.3 kg/h year average), ASSUMED (DESIGN.md D-002, D-003, D-013)",
    "location": "generic fine-chemicals site with a thermal oxidiser for halogenated vents (not chosen)",
    "operating_hours_per_year": 7920
  },
  "benchmarks": [
    {
      "dataset": "methylmagnesium-bromide-in-2-methf-by-semi-batch-grignard-reaction-with-methyl-bromide-gas-dosing",
      "expression": "feed:MG / product:PROD",
      "family": "inorganic-chemicals",
      "kpi": "memgbr-specific-magnesium",
      "no_open_reference": "No open source with a plant's magnesium excess or use per kg of MeMgBr solution found (searched 2026-11-05 as for memgbr-specific-methyl-bromide). Only the stoichiometric floor, 0.071 kg/kg, is known.",
      "problem": "1 to kg/kg needs core's foundation.units (pip install 'cheme-as-code[units]')",
      "reference": null,
      "status": "unchecked",
      "title": "Magnesium consumption per kg of methylmagnesium bromide solution (35 wt%)",
      "unit": "kg/kg",
      "value": null
    },
    {
      "dataset": "methylmagnesium-bromide-in-2-methf-by-semi-batch-grignard-reaction-with-methyl-bromide-gas-dosing",
      "expression": "feed:MEBR / product:PROD",
      "family": "inorganic-chemicals",
      "kpi": "memgbr-specific-methyl-bromide",
      "no_open_reference": "No open source with a plant's or a pilot's methyl bromide use per kg of MeMgBr solution found (searched 2026-11-05: the Albemarle TDS 10000303 gives the product, not the process; the Fraunhofer IMM flyer on continuous Grignard formation (2020) names no MeMgBr figures; am Ende et al., OPRD 1999, 3, 319 seen as an abstract only). Only the stoichiometric floor, 0.279 kg/kg, is known.",
      "problem": "1 to kg/kg needs core's foundation.units (pip install 'cheme-as-code[units]')",
      "reference": null,
      "status": "unchecked",
      "title": "Methyl bromide consumption per kg of methylmagnesium bromide solution (35 wt%)",
      "unit": "kg/kg",
      "value": null
    }
  ],
  "chemistry": {
    "inputs": [
      {
        "chemical": "magnesium",
        "grade": null,
        "inventory_key": "feed:MG",
        "note": "Magnesium turnings (merchant), 0.0775 kg/kg solution, 1.05 mol per mol of methyl bromide",
        "role": "feedstock"
      },
      {
        "chemical": "bromomethane",
        "grade": null,
        "inventory_key": "feed:MEBR",
        "note": "Liquefied methyl bromide (merchant), evaporated and dosed as a gas, 0.288 kg/kg solution",
        "role": "feedstock"
      },
      {
        "chemical": "2-methyltetrahydrofuran",
        "grade": null,
        "inventory_key": "feed:METHF",
        "note": "Dry 2-MeTHF (merchant), 0.648 kg/kg solution, the solvent of the product",
        "role": "feedstock"
      },
      {
        "chemical": "iodine",
        "grade": null,
        "inventory_key": "consumable:iodine",
        "note": "Iodine activator (iodine-1), 0.4 kg per batch, 0.08 g/kg solution (ASSUMED)",
        "role": "feedstock"
      },
      {
        "chemical": "nitrogen",
        "grade": null,
        "inventory_key": "consumable:nitrogen",
        "note": "Nitrogen (asu-1) for inerting, pressing and blowing the cake, 37.5 kg per batch, 7.5 g/kg solution (ASSUMED)",
        "role": "feedstock"
      }
    ],
    "outputs": [
      {
        "chemical": "methylmagnesium-bromide",
        "grade": null,
        "inventory_key": "product:PROD",
        "note": "Filtered solution, 35.0 wt% MeMgBr in 2-MeTHF, to filling under nitrogen",
        "role": "main-product"
      }
    ],
    "utilities": [
      {
        "chemical": "electricity",
        "grade": null,
        "inventory_key": "feed:POWER",
        "note": "0.0095 kWh/kg solution: agitators of R-101 and F-101 (ASSUMED)",
        "role": "utility"
      },
      {
        "chemical": "steam",
        "grade": null,
        "inventory_key": "feed:LPS",
        "note": "0.028 kWh/kg solution of LP steam 350 kPa(a): the charge's warm-up and the methyl bromide vaporiser",
        "role": "utility"
      },
      {
        "chemical": "chilled-water",
        "grade": null,
        "inventory_key": "product:BRINE",
        "note": "0.241 kWh/kg solution removed by brine at 263 K: the heat of the Grignard reaction (the registry has chilled water, not brine: closest entry)",
        "role": "utility"
      }
    ]
  },
  "description": "Magnesium turnings (5 % above the methyl bromide) and dry 2-MeTHF are charged into a 6.3 m3\nstainless-steel reactor under nitrogen, activated with a little iodine and warmed to 318 K.\nMethyl bromide, evaporated from its liquefied store, is dosed below the surface as a gas: 5 %\nin 15 min, a 30 min hold until the reaction has started, then the rest over 5 h, the rate set by\nthe reactor's brine jacket. The product is the titrated solution, 35 wt% methylmagnesium bromide\nin 2-MeTHF (about 3.2 M), the grade of the Albemarle data sheet 10000303; it is filtered from\nthe excess magnesium in a pressure Nutsche and filled under nitrogen. No isolation.\n\nThe batch is modelled with cheme-as-code's semi-batch reactor with a vent and a partly absorbed\ngas dose (reactor: semibatch, batch.vent, dosing.absorbed; core ADRs 0050 and 0054), magnesium\nas a solid reactant of the liquid model, and the batch recipe (process/recipe.yaml, core ADRs\n0051, 0052 and 0057: one vessel over the charge and reaction steps, the warm-up from the jacket,\nthe filtration time from Ruth's equation). The reaction releases 291 kJ per mol on the gas basis\n(Holm 1981 via the NIST WebBook), an adiabatic rise of the whole batch of 548 K against the\nsolvent's boiling point of 356 K at the reactor's 120 kPa(a) (351 K at atmospheric pressure).\nWith the ASSUMED fast rate the accumulated methyl bromide stays\nat 0.6 % and the cooling-failure temperature at 321.5 K; a reaction 10 times slower gives 4.3 %\nand 341.5 K, 100 times slower (a sluggish initiation) 21 % and 434 K, far above the boiling\npoint. An uninitiated 5 % charge alone would take the charge to 349.5 K, just below the\natmospheric boiling point. Yield\n96.7 % on methyl bromide (1 % passes through the liquid, 1.7 % couples to ethane). See\nDESIGN.md for every assumption.\n",
  "design_basis": {
    "assumptions": [
      "Route: Mg + CH3Br -> CH3MgBr in 2-MeTHF (HSDB via PubChem CID 6349; the product of the Albemarle TDS 10000303), methyl bromide gas dosed into magnesium turnings at 318 K under nitrogen (D-001).",
      "ASSUMED: 1.05 mol magnesium per mol methyl bromide, 5 % of the methyl bromide dosed first and a 30 min hold for the initiation, 99 % of the dosed gas absorbed (D-004).",
      "Heat of reaction from Holm (1981) via the NIST WebBook, -291.1 kJ/mol on the gas basis (D-005).",
      "ASSUMED fast effective rate laws, the Grignard formation first order in methyl bromide and of order 2/3 in the magnesium, the Wurtz coupling first order in the Grignard reagent and in methyl bromide (D-005): no open kinetics; the low accumulation follows from them.",
      "ASSUMED jacket: U 400 W/(m2 K), chilled brine at 263 K; the main dosing time (5 h) is set by it (D-010).",
      "All flows are year averages of the recipe (D-003); duties and power concept estimates (D-009); accuracy +/-30 % not demonstrated."
    ],
    "source": "process/design-basis.yaml"
  },
  "engineering": {
    "description": "Methylmagnesium bromide, 35 wt% in 2-MeTHF, by semi-batch Grignard reaction of magnesium with methyl bromide gas, a batch plant, concept stage (issue ChemE-as-Code/process-library#157)",
    "name": "Methylmagnesium bromide",
    "requires": "cheme-as-code>=1.9",
    "stage": "concept",
    "stages": [
      {
        "id": "concept",
        "title": "Concept and feasibility"
      },
      {
        "id": "basic",
        "title": "Basic engineering"
      },
      {
        "id": "detail",
        "title": "Detail engineering"
      }
    ],
    "tool": "plantcode"
  },
  "facets": {
    "feedstock_basis": [
      "fossil",
      "mineral",
      "biogenic"
    ],
    "product_classes": [
      "chemicals"
    ],
    "region": "generic",
    "unit_operations": [
      "reaction",
      "filtration"
    ]
  },
  "families": [
    "inorganic-chemicals"
  ],
  "gap_count": 6,
  "gates": null,
  "id": "methylmagnesium-bromide-1",
  "issues": {
    "closed_count": 0,
    "list_url": "https://github.com/ChemE-as-Code/process-library/issues?q=is%3Aissue%20label%3A%22process%3Amethylmagnesium-bromide-1%22",
    "new": {
      "action": "https://github.com/ChemE-as-Code/process-library/issues/new?template=1-action-item.yml&labels=process%3Amethylmagnesium-bromide-1&process=methylmagnesium-bromide-1",
      "change": "https://github.com/ChemE-as-Code/process-library/issues/new?template=4-design-change.yml&labels=process%3Amethylmagnesium-bromide-1&process=methylmagnesium-bromide-1",
      "hold": "https://github.com/ChemE-as-Code/process-library/issues/new?template=2-engineering-hold.yml&labels=process%3Amethylmagnesium-bromide-1&process=methylmagnesium-bromide-1",
      "process": "https://github.com/ChemE-as-Code/process-library/issues/new?template=6-process-development.yml&labels=process%3Amethylmagnesium-bromide-1&process=methylmagnesium-bromide-1",
      "tq": "https://github.com/ChemE-as-Code/process-library/issues/new?template=3-technical-query.yml&labels=process%3Amethylmagnesium-bromide-1&process=methylmagnesium-bromide-1",
      "tracker": "https://github.com/ChemE-as-Code/process-library/issues/new?template=7-process-tracker.yml&labels=process%3Amethylmagnesium-bromide-1&process=methylmagnesium-bromide-1"
    },
    "open": [],
    "open_by_gate": {},
    "open_count": 0,
    "private": false,
    "repository": "ChemE-as-Code/process-library"
  },
  "keywords": [
    "methylmagnesium bromide",
    "MeMgBr",
    "Grignard reagent",
    "organomagnesium",
    "methyl bromide",
    "bromomethane",
    "magnesium",
    "2-methyltetrahydrofuran",
    "2-MeTHF",
    "semi-batch",
    "batch",
    "gas dosing",
    "vent",
    "initiation",
    "accumulation",
    "Wurtz coupling",
    "thermal screening"
  ],
  "lca": {
    "allocation": null,
    "backend": "factors",
    "boundary": "cradle-to-gate",
    "categories": [
      {
        "id": "climate-change",
        "method": "GWP100",
        "title": "Climate change",
        "unit": "kg CO2-eq"
      }
    ],
    "contributions": [],
    "data_sources": [],
    "factors_status": "none",
    "functional_unit": {
      "amount": 1,
      "chemical": "methylmagnesium-bromide",
      "grade": null,
      "label": "1 kg methylmagnesium bromide",
      "product": "PROD",
      "product_name": "Methylmagnesium bromide",
      "product_title": "Methylmagnesium bromide 35 wt% in 2-MeTHF to filling",
      "unit": "kg"
    },
    "goal": "Preliminary gate-to-gate life cycle inventory of methylmagnesium bromide, sold as a 35 wt% solution in 2-MeTHF, made by the semi-batch Grignard reaction of magnesium turnings with methyl bromide gas and filtered from the excess magnesium, at the concept stage: which raw materials, utilities and wastes the batch plant exchanges per kg of solution, as the foreground for a later cradle-to-gate study. No impact results: most backgrounds are not mapped yet (D-012).",
    "inventory": [
      {
        "direction": "input",
        "key": "feed:MG",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0774565,
        "title": "Magnesium turnings (merchant)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:METHF",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.648259,
        "title": "Dry 2-MeTHF (merchant)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:MEBR",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.288159,
        "title": "Liquefied methyl bromide (merchant)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:POWER",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.00954408,
        "title": "Electric power",
        "unit": "kWh"
      },
      {
        "direction": "input",
        "key": "feed:LPS",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0276994,
        "title": "LP steam 350 kPa(a) (hot-water loop of R-101's jacket and the vaporiser E-101)",
        "unit": "kWh"
      },
      {
        "direction": "output",
        "key": "product:PROD",
        "kind": "material",
        "phase": "operation",
        "provenance": "calculated",
        "quantity": 1.0,
        "title": "Methylmagnesium bromide 35 wt% in 2-MeTHF to filling",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:CAKE",
        "kind": "material",
        "phase": "operation",
        "provenance": "calculated",
        "quantity": 0.0102204,
        "title": "Magnesium cake with its liquor to quench and hazardous-waste treatment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:VENT",
        "kind": "material",
        "phase": "operation",
        "provenance": "calculated",
        "quantity": 0.00365329,
        "title": "Off-gas (ethane, methyl bromide) to the thermal oxidiser",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:BRINE",
        "kind": "energy",
        "phase": "operation",
        "provenance": "calculated",
        "quantity": 0.241483,
        "title": "Chilled brine return (R-101's jacket)",
        "unit": "kWh"
      },
      {
        "direction": "input",
        "key": "consumable:nitrogen",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.00749922,
        "title": "Nitrogen for inerting R-101, pressing the slurry to F-101 and blowing the cake",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "consumable:iodine",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 7.99917e-05,
        "title": "Iodine activator for the magnesium",
        "unit": "kg"
      }
    ],
    "no_total": {
      "baseline": {
        "climate-change": {
          "gaps": 10,
          "reason": "every-contribution-a-gap"
        }
      }
    },
    "not_computed": [
      "climate-change"
    ],
    "pcf": [],
    "publishable": true,
    "result": {
      "classification": "partial",
      "gaps": 10,
      "label": "partial screening carbon footprint",
      "publication": "public"
    },
    "sources": [
      "lca/README.md",
      "lca/dataset.yaml",
      "lca/factors.yaml",
      "lca/gaps.csv",
      "lca/inventory.csv",
      "lca/lca.yaml",
      "lca/mappings.yaml",
      "lca/results.csv",
      "lca/results.md"
    ],
    "totals": {
      "baseline": {}
    },
    "withheld_reason": null
  },
  "lci_gaps": [
    {
      "dataset": "methylmagnesium-bromide-in-2-methf-by-semi-batch-grignard-reaction-with-methyl-bromide-gas-dosing",
      "key": "feed:MG",
      "link": "technosphere",
      "type": "input"
    },
    {
      "dataset": "methylmagnesium-bromide-in-2-methf-by-semi-batch-grignard-reaction-with-methyl-bromide-gas-dosing",
      "key": "feed:METHF",
      "link": "technosphere",
      "type": "input"
    },
    {
      "dataset": "methylmagnesium-bromide-in-2-methf-by-semi-batch-grignard-reaction-with-methyl-bromide-gas-dosing",
      "key": "feed:MEBR",
      "link": "technosphere",
      "type": "input"
    },
    {
      "dataset": "methylmagnesium-bromide-in-2-methf-by-semi-batch-grignard-reaction-with-methyl-bromide-gas-dosing",
      "key": "product:CAKE",
      "link": "technosphere",
      "type": "output"
    },
    {
      "dataset": "methylmagnesium-bromide-in-2-methf-by-semi-batch-grignard-reaction-with-methyl-bromide-gas-dosing",
      "key": "product:VENT",
      "link": "technosphere",
      "type": "output"
    },
    {
      "dataset": "methylmagnesium-bromide-in-2-methf-by-semi-batch-grignard-reaction-with-methyl-bromide-gas-dosing",
      "key": "product:BRINE",
      "link": "technosphere",
      "type": "output"
    }
  ],
  "maintainers": [
    {
      "name": "Artur Schweidtmann"
    }
  ],
  "maturity": "concept",
  "preliminary": true,
  "provenance": {
    "library_commit": "a3c52e472f42fbc8cdacfeacf5ef28703c004174",
    "previews": {
      "sheets": [
        "BFD",
        "PFD"
      ],
      "source_commit": "a3c52e472f42fbc8cdacfeacf5ef28703c004174",
      "tool": "cheme 1.6.0 (pyDEXPI 2.1.0)"
    },
    "previews_stale": false,
    "source_commit": "a3c52e472f42fbc8cdacfeacf5ef28703c004174"
  },
  "publication": {
    "license": "CC-BY-4.0",
    "status": "public"
  },
  "references": [
    {
      "title": "Albemarle Corporation, Technical Data Sheet, Methylmagnesium Bromide, typ. 35 % solution in 2-Methyl-THF (typ. 3.2 M), product number 10000303, issued 2025-02-24 (specification, analysis, density, solvent boiling point, crystallisation, packaging)",
      "url": "https://www.albemarle.com/sites/default/files/2026-01/_TDS_00000191_TDS_ALB_E.PDF"
    },
    {
      "title": "NIST Chemistry WebBook, Methylmagnesium bromide (C75161), reaction thermochemistry: Holm, T. (1981) J. Chem. Soc. Perkin Trans. 2, 464 (heat of reaction of Mg with CH3Br in diethyl ether)",
      "url": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C75161&Mask=8"
    },
    {
      "title": "PubChem CID 6349, Methylmagnesium bromide (identity; HSDB Methods of Manufacturing: reaction of magnesium and methyl bromide)",
      "url": "https://pubchem.ncbi.nlm.nih.gov/compound/6349"
    },
    {
      "title": "PubChem CID 6323, Bromomethane (identity; HSDB Methods of Manufacturing: methanol and hydrogen bromide)",
      "url": "https://pubchem.ncbi.nlm.nih.gov/compound/6323"
    },
    {
      "title": "Fraunhofer IMM, Scalable continuous Grignard reagent formation (flyer): batch formation is dosing-controlled, Wurtz coupling the main side reaction",
      "url": "https://www.imm.fraunhofer.de/content/dam/imm/de/documents/PDFs-neu2018/E-und-C/IMM-Scalable-Continuous-Grignard-Reagent-Formation.pdf"
    },
    {
      "doi": "10.1002/9783527621606",
      "title": "Stoessel, F. (2008) Thermal Safety of Chemical Processes, Wiley-VCH (accumulation and MTSR of a semi-batch; method reference, not data)"
    }
  ],
  "repository": {
    "access": "public",
    "path": "processes/methylmagnesium-bromide-1",
    "url": "https://github.com/ChemE-as-Code/process-library"
  },
  "representations": [
    {
      "bytes": 24163,
      "id": "BFD",
      "kind": "bfd",
      "preview": "artifacts/methylmagnesium-bromide-1/BFD.svg",
      "source": "process/BFD.xml",
      "status": "preview",
      "title": "Block flow diagram"
    },
    {
      "bytes": 58501,
      "id": "PFD",
      "kind": "pfd",
      "preview": "artifacts/methylmagnesium-bromide-1/PFD.svg",
      "source": "process/PFD.xml",
      "status": "preview",
      "title": "Process flow diagram"
    },
    {
      "id": "process-model",
      "kind": "process-model",
      "source": "process/flowsheet.yaml",
      "status": "viewer",
      "title": "Flowsheet and stream table"
    },
    {
      "id": "equipment-list",
      "kind": "equipment-list",
      "source": "equipment/equipment-list.yaml",
      "status": "viewer",
      "title": "Equipment list"
    },
    {
      "id": "lca",
      "kind": "lca",
      "source": "lca/lca.yaml",
      "status": "viewer",
      "title": "Life cycle assessment"
    }
  ],
  "summary": "A batch plant: methyl bromide gas is dosed into magnesium in dry 2-MeTHF at 318 K, 5 % first and a hold for the initiation; ethane and unabsorbed methyl bromide leave by the vent, and the 35 wt% solution is filtered from the excess magnesium. Concept stage, 5000 kg every 9.0 h on a dedicated train, initiation and accumulation screened, preliminary LCI.",
  "title": "Methylmagnesium bromide in 2-MeTHF by semi-batch Grignard reaction with methyl bromide gas dosing (4400 t/a)",
  "validation": {
    "notes": "Concept batch PFD with closed mass, component and element balances (cheme validate, cheme process streams: 2 blocks and 4 steps within tolerance). The charge mixer M101, the semi-batch R101 with its vent (from its ASSUMED rate laws, magnesium a solid reactant), the vaporiser E101 and the specified filter F101 are calculated by cheme process propagate; there is no balance script. The duties are year averages: Q1 from R101's semi-batch model (energy_port, core ADR 0059), the other duties by hand (DESIGN.md D-009). The recipe's year-average rate of the product agrees with the flowsheet (no cheme.recipe-basis finding); the recipe sizes R-101 (6.3 m3) and its jacket check passes at the 5 h main dosing. Thermal screening (cheme process reactor-hazards): dT_ad 548 K, accumulation 0.615 %, MTSR 321.5 K against the default MTT of 356.3 K (2-MeTHF at R-101's 120 kPa(a), Clausius-Clapeyron, core 1.9.0 ADR 0058); no criticality class without a TD24 from calorimetry. R-101's vent capacity, 20 m3/h ASSUMED, passes the base case's gas release at the MTSR (2.8 m3/h) but not that of a sluggish initiation (k/100: 49 m3/h of ethane), which the dosing interlocks and a separate emergency relief must meet (D-011). The low accumulation rests on the assumed kinetics; the k/10 and k/100 sensitivities are in DESIGN.md D-011, with the toxic methyl bromide a cooling failure releases (about 300 kg at k/100) and the warm-up's hot water above the solvent's normal boiling point 351.15 K (the MTT if the pad is lost), 3.2 K below the MTT at 120 kPa(a) (D-010); quenching the magnesium cake gives about 1 kmol of hydrogen per batch (D-007). Preliminary gate-to-gate LCI with the per-batch nitrogen and iodine; both linked to asu-1 and iodine-1, the other backgrounds gaps (magnesium, methyl bromide and 2-MeTHF have no library producer; their proxies are named, not linked). cheme maturity reaches no level (assumed feeds, kinetics and separations); the claim `maturity: concept` is the lowest value of the schema, not an evidenced level. Not reviewed. Needs cheme-as-code 1.9 (batch.vent, dosing.absorbed, recipe units and filtration since 1.8; energy_port, vent_capacity and the default MTT at the vessel's pressure since 1.9).",
    "status": "unreviewed"
  },
  "viewer": {
    "commit": "a3c52e472f42fbc8cdacfeacf5ef28703c004174",
    "dirty": false,
    "sheets": [
      "process/BFD.xml",
      "process/PFD.xml"
    ],
    "skipped": [],
    "snapshot": "snapshots/methylmagnesium-bromide-1/",
    "stale": false,
    "tool": "cheme-as-code 1.6.0",
    "views": [
      "checks"
    ]
  }
}