{
  "authors": [],
  "basis": {
    "capacity": "3750 kg/h thionyl chloride (30 kt/a at 8000 h), ASSUMED",
    "location": "generic (not chosen)",
    "operating_hours_per_year": 8000
  },
  "benchmarks": [],
  "chemistry": {
    "inputs": [
      {
        "chemical": "sulfur",
        "grade": null,
        "note": "feed:SULFUR: molten merchant sulfur (refinery or gas-plant sulfur recovery), 0.136 kg/kg",
        "role": "feedstock"
      },
      {
        "chemical": "chlorine",
        "grade": null,
        "note": "feed:CL2: chlorine gas (chlor-alkali-1), 0.598 kg/kg",
        "role": "feedstock"
      },
      {
        "chemical": "sulfur-dioxide",
        "grade": null,
        "note": "feed:SO2: liquid sulfur dioxide (merchant; sulfur burning), 0.274 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": "water",
        "grade": null,
        "inventory_key": "feed:PW",
        "note": "Dilution water of the scrubber caustic, 84 g/kg SOCl2",
        "role": "feedstock"
      }
    ],
    "outputs": [
      {
        "chemical": "thionyl-chloride",
        "grade": null,
        "inventory_key": "product:SOCL2",
        "note": "Liquid thionyl chloride (99.7 wt%) to storage",
        "role": "main-product"
      },
      {
        "chemical": "wastewater",
        "grade": null,
        "inventory_key": "product:EFF",
        "note": "Spent scrubber liquor, 113 g/kg SOCl2: Na2SO3, Na2SO4, NaCl and excess NaOH in water, to treatment",
        "role": "waste"
      },
      {
        "chemical": "oxygen",
        "grade": null,
        "inventory_key": "emission:O2",
        "note": "0.27 g/kg SOCl2: the O2 impurity of the chlorine, vented after the scrubber with traces of SO2 (5.3 mg/kg) and Cl2 (1.7 mg/kg)",
        "role": "emission"
      }
    ],
    "utilities": [
      {
        "chemical": "electricity",
        "grade": null,
        "inventory_key": "feed:POWER",
        "note": "4.7 Wh/kg SOCl2: recycle gas compressor and pumps (ASSUMED efficiencies); the brine refrigeration's power is in its own exchange",
        "role": "utility"
      },
      {
        "chemical": "steam",
        "grade": null,
        "inventory_key": "feed:LPS",
        "note": "0.422 kWh (1.52 MJ)/kg SOCl2 of LP steam at 500 kPa(a): vaporisers, feed preheater, degasser and column reboilers",
        "role": "utility"
      },
      {
        "chemical": "cooling-water",
        "grade": null,
        "inventory_key": "product:CW",
        "note": "0.501 kWh/kg SOCl2: chlorinators, reactor, crude and column condensers, 25/35 C (ASSUMED)",
        "role": "utility"
      }
    ]
  },
  "description": "Molten sulfur and chlorine (from chlor-alkali-1) form S2Cl2 in a pool of sulfur chlorides and\nare chlorinated on to SCl2 inside the boundary, together with the still bottoms of the\npurification. The SCl2 vapour is mixed with liquid SO2 (bought, vaporised), chlorine make-up\nand the recycle gas (SO2 2.0 x, Cl2 1.05 x stoichiometric, after US2431823A) and converted over\nactivated carbon in a cooled multitubular reactor (398 K in, 473 K out; 75 % of the SCl2 per\npass, the range of DE2430631A1). The reactor gas is condensed against cooling water and brine,\nthe crude degassed, and the SO2/Cl2 gas recompressed to the reactor; 1 % is purged to a caustic\nscrubber to carry out the O2 of the chlorine. The degassed crude (84 wt% SOCl2, 16 wt% SCl2) is\ndistilled with sulfur, which turns the SCl2 into high-boiling S2Cl2 (US4759826A, EP0042530B1);\nthe S2Cl2-rich bottoms return to the chlorination, so the only sulfur-chloride exit is the\nproduct.\n\nEvery stream value and duty comes from an independent script (Raoult's law, ideal gas,\nconversion reactors; scripts/balance.py) because no property package of core is qualified for\nthe sulfur chlorides, thionyl chloride or the caustic liquor. cheme closes\nthe mass, component and element balances and reproduces the reactor duty. See DESIGN.md for\nevery assumption and gated step.\n",
  "design_basis": {
    "assumptions": [
      "ASSUMED sulfur chlorides made inside the boundary from sulfur and chlorine (D-001, D-004): the still bottoms (S2Cl2 with sulfur) are rechlorinated there, as US2431823A describes.",
      "ASSUMED reactor feed SO2 2.0 x and Cl2 1.05 x stoichiometric, after US2431823A (about 100 % SO2 and 0-10 % Cl2 excess) (D-005).",
      "Per-pass conversion of SCl2 0.75 from DE2430631A1 (70-75 % in its examples); S2Cl2 0.95 ASSUMED (D-005). A conversion model, not kinetics; the ideal-gas equilibrium lies much further on (ln(Q/K) = -8.6, cheme process reactors).",
      "ASSUMED reactor 398 K in, 473 K out, 170 -> 140 kPa(a), cooled by a tempered-water circuit to cooling water (D-005).",
      "ASSUMED condensation at 308 K (cooling water) and 263 K (brine), Raoult's law, O2 insoluble; degasser strips SO2 and Cl2 completely (D-006, D-007).",
      "ASSUMED purge 1 % of the recycle gas (O2 7 mol% in the loop) to a caustic scrubber, 99.9 % absorption (D-007, D-009).",
      "ASSUMED distillation with sulfur 1.10 x the SCl2 converted, 20 wt% SOCl2 left in the bottoms, reflux ratio 2 (D-008).",
      "All flows, temperatures and duties are concept estimates (scripts/balance.py, D-006); accuracy +/-30 % not demonstrated."
    ],
    "source": "process/design-basis.yaml"
  },
  "engineering": {
    "description": "Thionyl chloride from sulfur, chlorine and SO2 over activated carbon, concept stage (issue ChemE-as-Code/process-library#138)",
    "name": "Thionyl chloride",
    "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",
      "fossil",
      "electricity"
    ],
    "product_classes": [
      "chemicals"
    ],
    "region": "generic",
    "unit_operations": [
      "reaction",
      "condensation",
      "distillation",
      "absorption",
      "compression"
    ]
  },
  "families": [
    "sulfuric-acid",
    "inorganic-chemicals"
  ],
  "gap_count": 5,
  "gates": null,
  "id": "thionyl-chloride-1",
  "issues": {
    "closed_count": 0,
    "list_url": "https://github.com/ChemE-as-Code/process-library/issues?q=is%3Aissue%20label%3A%22process%3Athionyl-chloride-1%22",
    "new": {
      "action": "https://github.com/ChemE-as-Code/process-library/issues/new?template=1-action-item.yml&labels=process%3Athionyl-chloride-1&process=thionyl-chloride-1",
      "change": "https://github.com/ChemE-as-Code/process-library/issues/new?template=4-design-change.yml&labels=process%3Athionyl-chloride-1&process=thionyl-chloride-1",
      "hold": "https://github.com/ChemE-as-Code/process-library/issues/new?template=2-engineering-hold.yml&labels=process%3Athionyl-chloride-1&process=thionyl-chloride-1",
      "process": "https://github.com/ChemE-as-Code/process-library/issues/new?template=6-process-development.yml&labels=process%3Athionyl-chloride-1&process=thionyl-chloride-1",
      "tq": "https://github.com/ChemE-as-Code/process-library/issues/new?template=3-technical-query.yml&labels=process%3Athionyl-chloride-1&process=thionyl-chloride-1",
      "tracker": "https://github.com/ChemE-as-Code/process-library/issues/new?template=7-process-tracker.yml&labels=process%3Athionyl-chloride-1&process=thionyl-chloride-1"
    },
    "open": [],
    "open_by_gate": {},
    "open_count": 0,
    "private": false,
    "repository": "ChemE-as-Code/process-library"
  },
  "keywords": [
    "thionyl chloride",
    "sulfur dichloride",
    "sulfur monochloride",
    "disulfur dichloride",
    "sulfur dioxide",
    "chlorine",
    "sulfur",
    "activated carbon",
    "multitubular reactor",
    "distillation",
    "caustic scrubber",
    "chlorinating agent"
  ],
  "lca": {
    "allocation": null,
    "backend": "factors",
    "boundary": "cradle-to-gate",
    "categories": [
      {
        "id": "climate-change",
        "method": "GWP100",
        "title": "Climate change",
        "unit": "kg CO2-eq"
      }
    ],
    "data_sources": [],
    "factors_status": "none",
    "functional_unit": {
      "amount": 1,
      "chemical": "thionyl-chloride",
      "grade": null,
      "label": "1 kg thionyl chloride",
      "product": "SOCL2",
      "product_name": "Thionyl chloride",
      "product_title": "Thionyl chloride to storage",
      "unit": "kg"
    },
    "goal": "Preliminary gate-to-gate life cycle inventory of technical-grade thionyl chloride made from sulfur, chlorine and sulfur dioxide over activated carbon at the concept stage: which raw materials, utilities, wastes and emissions the plant exchanges per kg of thionyl chloride, 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:SULFUR",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.135657,
        "title": "Molten sulfur (merchant sulfur from refinery or gas-plant sulfur recovery)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:CL2",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.598047,
        "title": "Chlorine gas (chlor-alkali-1)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:SO2",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.273766,
        "title": "Liquid sulfur dioxide (merchant; sulfur burning)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:NAOH",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0211067,
        "title": "Caustic soda 50 wt% (chlor-alkali-1)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:PW",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.0844261,
        "title": "Process water (scrubber dilution)",
        "unit": "kg"
      },
      {
        "direction": "input",
        "key": "feed:POWER",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.00471467,
        "title": "Electric power",
        "unit": "kWh"
      },
      {
        "direction": "input",
        "key": "feed:LPS",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.421936,
        "title": "LP steam 500 kPa(a)",
        "unit": "kWh"
      },
      {
        "direction": "output",
        "key": "product:SOCL2",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 1.0,
        "title": "Thionyl chloride to storage",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:EFF",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.112714,
        "title": "Spent scrubber liquor to wastewater treatment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:STACK",
        "kind": "material",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.000283733,
        "title": "Scrubbed vent to atmosphere",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "product:CW",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.501483,
        "title": "Cooling water return",
        "unit": "kWh"
      },
      {
        "direction": "output",
        "key": "product:BRINE",
        "kind": "energy",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.118579,
        "title": "Refrigerated brine return (253 K)",
        "unit": "kWh"
      },
      {
        "direction": "output",
        "key": "emission:CL2",
        "kind": "emission",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 1.67078e-06,
        "title": "CL2 to the environment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "emission:H2O",
        "kind": "emission",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 6.49053e-06,
        "title": "H2O to the environment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "emission:O2",
        "kind": "emission",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 0.000270047,
        "title": "O2 to the environment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "emission:S2CL2",
        "kind": "emission",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 1.73867e-11,
        "title": "S2CL2 to the environment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "emission:SCL2",
        "kind": "emission",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 2.72077e-08,
        "title": "SCL2 to the environment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "emission:SO2",
        "kind": "emission",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 5.26699e-06,
        "title": "SO2 to the environment",
        "unit": "kg"
      },
      {
        "direction": "output",
        "key": "emission:SOCL2",
        "kind": "emission",
        "phase": "operation",
        "provenance": "assumed",
        "quantity": 2.30623e-07,
        "title": "SOCL2 to the environment",
        "unit": "kg"
      }
    ],
    "not_computed": [],
    "publishable": false,
    "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"
    ],
    "values_withheld": "stale-run-manifest",
    "withheld_reason": "stale-run-manifest"
  },
  "lci_gaps": [
    {
      "dataset": "thionyl-chloride-from-sulfur-chlorine-and-so2-over-activated-carbon-3.75-t-h",
      "key": "feed:SO2",
      "link": "technosphere",
      "type": "input"
    },
    {
      "dataset": "thionyl-chloride-from-sulfur-chlorine-and-so2-over-activated-carbon-3.75-t-h",
      "key": "product:BRINE",
      "link": "technosphere",
      "type": "output"
    },
    {
      "dataset": "thionyl-chloride-from-sulfur-chlorine-and-so2-over-activated-carbon-3.75-t-h",
      "key": "emission:S2CL2",
      "link": "biosphere",
      "type": "emission"
    },
    {
      "dataset": "thionyl-chloride-from-sulfur-chlorine-and-so2-over-activated-carbon-3.75-t-h",
      "key": "emission:SCL2",
      "link": "biosphere",
      "type": "emission"
    },
    {
      "dataset": "thionyl-chloride-from-sulfur-chlorine-and-so2-over-activated-carbon-3.75-t-h",
      "key": "emission:SOCL2",
      "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": [
    {
      "title": "Pechukas, A. (Pittsburgh Plate Glass) (1947) US2431823A: Manufacturing thionyl chloride",
      "url": "https://patents.google.com/patent/US2431823"
    },
    {
      "title": "Bayer AG (1976) DE2430631A1: Purifying crude gaseous thionyl chloride by contact with molten sulphur or polysulphur chlorides",
      "url": "https://patents.google.com/patent/DE2430631A1/en"
    },
    {
      "title": "Occidental Chemical (1988) US4759826A: Process for purifying thionyl chloride",
      "url": "https://patents.google.com/patent/US4759826"
    },
    {
      "title": "EP0042530B1 (1981): Verfahren zur Reinigung von Thionylchlorid",
      "url": "https://patents.google.com/patent/EP0042530B1/de"
    },
    {
      "doi": "10.1002/14356007.a25_623",
      "title": "Lauss, H.-D.; Steffens, W. Sulfur Halides. Ullmann's Encyclopedia of Industrial Chemistry (route reference, not read; licensed)"
    }
  ],
  "repository": {
    "access": "public",
    "path": "processes/thionyl-chloride-1",
    "url": "https://github.com/ChemE-as-Code/process-library"
  },
  "representations": [
    {
      "bytes": 43935,
      "id": "BFD",
      "kind": "bfd",
      "preview": "artifacts/thionyl-chloride-1/BFD.svg",
      "source": "process/BFD.xml",
      "status": "preview",
      "title": "Block flow diagram"
    },
    {
      "bytes": 220673,
      "id": "PFD",
      "kind": "pfd",
      "preview": "artifacts/thionyl-chloride-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": "Sulfur is chlorinated to sulfur chlorides, whose SCl2 reacts with sulfur dioxide and chlorine over activated carbon at about 200 C; the crude is condensed, degassed (SO2 and Cl2 recycled) and distilled with sulfur to 99.7 wt% thionyl chloride. Concept stage, assumed basis, preliminary gate-to-gate LCI.",
  "title": "Thionyl chloride from sulfur, chlorine and SO2 over activated carbon (3.75 t/h)",
  "validation": {
    "notes": "Concept PFD with closed mass, component and element balances (cheme validate, cheme process streams: all 5 blocks and 20 steps within tolerance; cheme process propagate --check agrees). The reactor R201 is a conversion model; core reproduces its duty from the ideal-gas data (-386.6 kW). The condensers, degasser, column and scrubber are specified values from scripts/balance.py: no property package of core covers the sulfur chlorides, thionyl chloride or the caustic liquor, so their energy balance is not evaluable in core. The ideal-gas equilibrium of SCl2 + SO2 + Cl2 lies far beyond the published 50-80 % per-pass conversion (ln(Q/K) = -8.6): the conversion is taken from the patent, not predicted. Preliminary gate-to-gate LCI with every background unmapped (gaps). cheme maturity reaches no level (assumed feeds, conversions and separations, DESIGN.md); the claim `maturity: concept` is the lowest value of the schema, not an evidenced level, and cheme maturity reports it as cheme.maturity-claim-exceeds (accepted, review R-04). 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/thionyl-chloride-1/",
    "stale": false,
    "tool": "cheme-as-code 1.6.0",
    "views": [
      "checks",
      "streams"
    ]
  }
}