{
  "authors": [],
  "basis": {
    "capacity": "4000 kg/h distilled POCl3 (32 kt/a at 8000 h), a concept scale (ASSUMED, D-002)",
    "location": "generic (not chosen)",
    "operating_hours_per_year": 8000
  },
  "benchmarks": [],
  "chemistry": {
    "inputs": [
      {
        "chemical": "phosphorus",
        "grade": null,
        "note": "feed:P4: molten white phosphorus (P4) from a thermal phosphorus furnace outside the boundary, 0.203 kg/kg",
        "role": "feedstock"
      },
      {
        "chemical": "chlorine",
        "grade": null,
        "note": "feed:CL2: dry chlorine gas (chlor-alkali-1), 0.704 kg/kg",
        "role": "feedstock"
      },
      {
        "chemical": "sodium-hydroxide",
        "grade": null,
        "note": "feed:NAOH: caustic soda 50 wt% (chlor-alkali-1), counted by mass of the solution",
        "role": "feedstock"
      },
      {
        "chemical": "oxygen",
        "grade": null,
        "inventory_key": "feed:O2",
        "note": "Gaseous oxygen 99.7 mol% from asu-1, 0.105 kg/kg POCl3",
        "role": "feedstock"
      },
      {
        "chemical": "water",
        "grade": null,
        "inventory_key": "feed:PW",
        "note": "Dilution water of the scrubber caustic, 6.9 g/kg POCl3",
        "role": "feedstock"
      }
    ],
    "outputs": [
      {
        "chemical": "phosphorus-oxychloride",
        "grade": null,
        "inventory_key": "product:POCL3",
        "note": "Distilled phosphorus oxychloride to storage",
        "role": "main-product"
      },
      {
        "chemical": "wastewater",
        "grade": null,
        "inventory_key": "product:EFF",
        "note": "Spent scrubber liquor, 11.5 g/kg POCl3: NaCl, Na3PO4, Na2HPO3, NaOCl and excess NaOH in water",
        "role": "waste"
      }
    ],
    "utilities": [
      {
        "chemical": "electricity",
        "grade": null,
        "inventory_key": "feed:POWER",
        "note": "12.9 Wh/kg POCl3: R-201 loop circulation pump, R-101 agitator, transfer and scrubber pumps (ASSUMED)",
        "role": "utility"
      },
      {
        "chemical": "steam",
        "grade": null,
        "inventory_key": "feed:LPS",
        "note": "0.110 kWh/kg POCl3 LP steam 400 kPa(a) to the column reboilers (ASSUMED reflux ratios)",
        "role": "utility"
      },
      {
        "chemical": "cooling-water",
        "grade": null,
        "inventory_key": "product:CW",
        "note": "1.20 kWh/kg POCl3: both reaction heats, column condensers and the product cooler, 25/35 C (ASSUMED)",
        "role": "utility"
      },
      {
        "chemical": "chilled-water",
        "grade": null,
        "inventory_key": "product:CHW",
        "note": "0.11 Wh/kg POCl3: vent condensers to 283 K",
        "role": "utility"
      }
    ]
  },
  "description": "Molten white phosphorus (from an electrothermal phosphorus furnace outside the boundary) and\nthe dry chlorine of chlor-alkali-1 react in a reactor-still holding boiling PCl3 with a small\nphosphorus heel; the reaction heat boils the PCl3, which is condensed against cooling water.\nThe 0.8 wt% oxygen of the chlor-alkali chlorine is taken up as POCl3 and goes forward with the\nPCl3. The PCl3 is oxidised in the liquid phase with 5 % excess gaseous oxygen of asu-1 in a\nloop reactor at 313-363 K, cooled by an external cooling-water exchanger (conditions from\nUS4183905 and US5183649). A light-ends column returns the unconverted PCl3, a product column\ntakes the POCl3 overhead and purges 0.5 % as a residue to hazardous-waste incineration. The\nvents (unconverted chlorine, excess oxygen, argon, chloride vapour) are condensed on chilled\nwater and scrubbed with caustic.\n\nBoth reactors are conversion models solved by cheme (element balances and extents closed);\nthe vent condensers, columns and scrubber come from an independent script\n(scripts/balance.py, Raoult's law with thermo vapour pressures) because no property package of\ncore covers PCl3, POCl3, white phosphorus or the caustic liquor. See DESIGN.md for every\nassumption and gated step.\n",
  "design_basis": {
    "assumptions": [
      "ASSUMED: phosphorus fully converted in R-101 with 0.05 % molar Cl2 excess to the vent (D-004); CN115259114B keeps phosphorus in slight excess against PCl5, not modelled as a heel.",
      "ASSUMED: 99 % of the O2 in the chlorine converts PCl3 to POCl3 in R-101 (D-004).",
      "ASSUMED: R-201 PCl3 conversion 99.5 % per pass with 5 % molar O2 excess, 313-363 K, 130 kPa(a), heat to cooling water through an external loop cooler with 20 K rise (D-005; US4183905: 1-10 % O2 excess, 30-95 C).",
      "ASSUMED: vent condensers at 283 K, Raoult's law with thermo vapour pressures, non-condensables insoluble (D-006, D-007).",
      "ASSUMED: C-301 recovers 99.5 % of the PCl3 in a 50 mol% distillate, reflux ratio 3; C-302 purges 0.5 % of its feed as residue, reflux ratio 0.5 (D-008).",
      "ASSUMED: caustic scrubber 18 wt% NaOH, 1.5 x stoichiometric, 99.99 % destruction of PCl3, POCl3 and Cl2 (D-009).",
      "All flows, temperatures and duties are concept estimates (scripts/balance.py, D-006); accuracy +/-30 % not demonstrated."
    ],
    "source": "process/design-basis.yaml"
  },
  "engineering": {
    "description": "Phosphorus oxychloride from white phosphorus, chlorine and oxygen via PCl3 (issue #135); concept stage",
    "name": "Phosphorus oxychloride",
    "requires": "cheme-as-code>=0.8",
    "stage": "concept",
    "stages": [
      {
        "id": "concept",
        "title": "Concept and feasibility"
      },
      {
        "id": "basic",
        "title": "Basic engineering"
      },
      {
        "id": "detail",
        "title": "Detail engineering"
      }
    ],
    "tool": "plantcode"
  },
  "facets": {
    "feedstock_basis": [
      "mineral",
      "atmospheric",
      "electricity"
    ],
    "product_classes": [
      "chemicals"
    ],
    "region": "generic",
    "unit_operations": [
      "reaction",
      "distillation",
      "absorption"
    ]
  },
  "families": [
    "inorganic-chemicals"
  ],
  "gap_count": 4,
  "gates": null,
  "id": "phosphorus-oxychloride-1",
  "issues": {
    "closed_count": 0,
    "list_url": "https://github.com/ChemE-as-Code/process-library/issues?q=is%3Aissue%20label%3A%22process%3Aphosphorus-oxychloride-1%22",
    "new": {
      "action": "https://github.com/ChemE-as-Code/process-library/issues/new?template=1-action-item.yml&labels=process%3Aphosphorus-oxychloride-1&process=phosphorus-oxychloride-1",
      "change": "https://github.com/ChemE-as-Code/process-library/issues/new?template=4-design-change.yml&labels=process%3Aphosphorus-oxychloride-1&process=phosphorus-oxychloride-1",
      "hold": "https://github.com/ChemE-as-Code/process-library/issues/new?template=2-engineering-hold.yml&labels=process%3Aphosphorus-oxychloride-1&process=phosphorus-oxychloride-1",
      "process": "https://github.com/ChemE-as-Code/process-library/issues/new?template=6-process-development.yml&labels=process%3Aphosphorus-oxychloride-1&process=phosphorus-oxychloride-1",
      "tq": "https://github.com/ChemE-as-Code/process-library/issues/new?template=3-technical-query.yml&labels=process%3Aphosphorus-oxychloride-1&process=phosphorus-oxychloride-1",
      "tracker": "https://github.com/ChemE-as-Code/process-library/issues/new?template=7-process-tracker.yml&labels=process%3Aphosphorus-oxychloride-1&process=phosphorus-oxychloride-1"
    },
    "open": [],
    "open_by_gate": {},
    "open_count": 0,
    "private": false,
    "repository": "ChemE-as-Code/process-library"
  },
  "keywords": [
    "phosphorus oxychloride",
    "phosphoryl chloride",
    "POCl3",
    "phosphorus trichloride",
    "PCl3",
    "white phosphorus",
    "chlorine",
    "oxygen",
    "liquid-phase oxidation",
    "distillation",
    "caustic scrubber"
  ],
  "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": "phosphorus-oxychloride",
      "grade": null,
      "label": "1 kg phosphorus oxychloride (phosphoryl chloride)",
      "product": "POCL3",
      "product_name": "Phosphorus oxychloride (phosphoryl chloride)",
      "product_title": "Phosphorus oxychloride (distilled) to storage",
      "unit": "kg"
    },
    "goal": "Preliminary gate-to-gate life cycle inventory of distilled phosphorus oxychloride made from molten white phosphorus, chlorine and oxygen via phosphorus trichloride, at the concept stage: which raw materials, utilities, wastes and emissions the plant exchanges per kg of POCl3, as the foreground for a later cradle-to-gate study. No impact results: the backgrounds are not mapped yet (D-012).",
    "inventory": [
      {
        "direction": "input",
        "key": "feed:P4",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.203138,
        "title": "Molten white phosphorus (thermal phosphorus furnace outside the boundary)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:CL2",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.703607,
        "title": "Dry chlorine gas (chlor-alkali-1)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:O2",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.104605,
        "title": "Gaseous oxygen 99.7 mol% (asu-1)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:NAOH",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0038685,
        "title": "Caustic soda 50 wt% (chlor-alkali-1)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:PW",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.00687725,
        "title": "Process water (dilution)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:POWER",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0128875,
        "title": "Electric power",
        "unit": "kWh"
      },
      {
        "direction": "input",
        "key": "feed:LPS",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.11045,
        "title": "LP steam 400 kPa(a)",
        "unit": "kWh"
      },
      {
        "direction": "output",
        "key": "product:POCL3",
        "kind": "material",
        "phase": "operation",
        "provenance": "calculated",
        "quantity": 1.0,
        "title": "Phosphorus oxychloride (distilled) to storage",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:RES",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.005025,
        "title": "Distillation residue to hazardous-waste incineration",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:EFF",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.011546,
        "title": "Spent scrubber liquor to wastewater treatment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:STACK",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.00552325,
        "title": "Scrubbed vent gas to stack",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:CW",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 1.20289,
        "title": "Cooling water return",
        "unit": "kWh"
      },
      {
        "direction": "output",
        "key": "product:CHW",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.00010825,
        "title": "Chilled water return (vent condensers)",
        "unit": "kWh"
      },
      {
        "direction": "output",
        "key": "emission:AR",
        "kind": "emission",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.000376483,
        "title": "AR to the environment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "emission:CL2",
        "kind": "emission",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 3.48777e-08,
        "title": "CL2 to the environment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "emission:H2O",
        "kind": "emission",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.000126297,
        "title": "H2O to the environment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "emission:O2",
        "kind": "emission",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.00502038,
        "title": "O2 to the environment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "emission:PCL3",
        "kind": "emission",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 7.66e-09,
        "title": "PCL3 to the environment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "emission:POCL3",
        "kind": "emission",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 5.01289e-08,
        "title": "POCL3 to the environment",
        "unit": "kg"
      }
    ],
    "no_total": {
      "baseline": {
        "climate-change": {
          "gaps": 11,
          "reason": "every-contribution-a-gap"
        }
      }
    },
    "not_computed": [
      "climate-change"
    ],
    "pcf": [],
    "publishable": true,
    "result": {
      "classification": "partial",
      "gaps": 11,
      "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": "phosphorus-oxychloride-from-white-phosphorus-chlorine-and-oxygen-4.0-t-h-pocl3",
      "key": "feed:P4",
      "link": "technosphere",
      "type": "input"
    },
    {
      "dataset": "phosphorus-oxychloride-from-white-phosphorus-chlorine-and-oxygen-4.0-t-h-pocl3",
      "key": "product:RES",
      "link": "technosphere",
      "type": "output"
    },
    {
      "dataset": "phosphorus-oxychloride-from-white-phosphorus-chlorine-and-oxygen-4.0-t-h-pocl3",
      "key": "product:CHW",
      "link": "technosphere",
      "type": "output"
    },
    {
      "dataset": "phosphorus-oxychloride-from-white-phosphorus-chlorine-and-oxygen-4.0-t-h-pocl3",
      "key": "emission:POCL3",
      "link": "biosphere",
      "type": "emission"
    }
  ],
  "maintainers": [
    {
      "name": "Artur Schweidtmann"
    }
  ],
  "maturity": "concept",
  "preliminary": true,
  "provenance": {
    "library_commit": "c3ab3488c602bc797fdc98feffd4578375150dd0",
    "previews": {
      "sheets": [
        "BFD",
        "PFD"
      ],
      "source_commit": "c3ab3488c602bc797fdc98feffd4578375150dd0",
      "tool": "cheme 1.6.0 (pyDEXPI 2.1.0)"
    },
    "previews_stale": false,
    "source_commit": "c3ab3488c602bc797fdc98feffd4578375150dd0"
  },
  "publication": {
    "license": "CC-BY-4.0",
    "status": "public"
  },
  "references": [
    {
      "doi": "10.1002/14356007.a19_527",
      "title": "Bettermann, G.; Krause, W.; Riess, G.; Hofmann, T. Phosphorus Compounds, Inorganic. Ullmann's Encyclopedia of Industrial Chemistry (route reference lead from issue #135; not read in full)"
    },
    {
      "title": "US4183905A (1980) Producing phosphorus oxyhalide (oxidation of PCl3 with oxygen in a two-zone column)",
      "url": "https://patents.google.com/patent/US4183905"
    },
    {
      "title": "US5183649A (1993) Production of phosphorus compounds (PCl3 and POCl3 from phosphorus, chlorine and oxygen in a loop reactor)",
      "url": "https://patents.google.com/patent/US5183649"
    },
    {
      "title": "CN115259114B (2023) Continuous production process of phosphorus trichloride (molten yellow phosphorus and chlorine)",
      "url": "https://patents.google.com/patent/CN115259114B/en"
    },
    {
      "title": "PubChem CID 24813, phosphoryl chloride (identity)",
      "url": "https://pubchem.ncbi.nlm.nih.gov/compound/24813"
    }
  ],
  "repository": {
    "access": "public",
    "path": "processes/phosphorus-oxychloride-1",
    "url": "https://github.com/ChemE-as-Code/process-library"
  },
  "representations": [
    {
      "bytes": 39784,
      "id": "BFD",
      "kind": "bfd",
      "preview": "artifacts/phosphorus-oxychloride-1/BFD.svg",
      "source": "process/BFD.xml",
      "status": "preview",
      "title": "Block flow diagram"
    },
    {
      "bytes": 148831,
      "id": "PFD",
      "kind": "pfd",
      "preview": "artifacts/phosphorus-oxychloride-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": "Molten white phosphorus is chlorinated to phosphorus trichloride in a boiling reactor-still, the PCl3 is oxidised with pipeline oxygen in a cooled loop reactor and the POCl3 is distilled in two columns; the reactor vents are scrubbed with caustic. Concept stage, assumed basis, preliminary gate-to-gate LCI.",
  "title": "Phosphorus oxychloride from white phosphorus, chlorine and oxygen via PCl3 (4.0 t/h)",
  "validation": {
    "notes": "Concept PFD with closed mass, component and element balances (cheme validate 0 errors; cheme process streams: every block and step balanced, reaction extents consistent). The reactors R101 and R201 and the mixers are calculated by cheme (conversion model); core's ideal-gas duty of R201 (-1861.6 kW) is 2.7 % below the liquid-phase value of the independent balance (1912.3 kW), the difference being the heats of vaporisation. The vent condensers, the columns (specified splits) and the caustic scrubber are specified values from scripts/balance.py: no property package of core covers PCl3, POCl3, white phosphorus or the caustic liquor, so the energy balance is not evaluable in core. Capacity, conversions, splits and efficiencies are assumed. Preliminary gate-to-gate LCI with every background unmapped (gaps). cheme maturity reaches no level (assumed feeds and conversions, specified separators, DESIGN.md). Not reviewed. Main products and feeds are listed under chemistry with their chemicals registry entries (issue #251).",
    "status": "unreviewed"
  },
  "viewer": {
    "commit": "c3ab3488c602bc797fdc98feffd4578375150dd0",
    "dirty": false,
    "sheets": [
      "process/BFD.xml",
      "process/PFD.xml"
    ],
    "skipped": [],
    "snapshot": "snapshots/phosphorus-oxychloride-1/",
    "stale": false,
    "tool": "cheme-as-code 1.6.0",
    "views": [
      "checks",
      "streams"
    ]
  }
}