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BATCH OPERATIONS

BatchReactorWorks

Explore reactor heat transfer, thermal circuits and overhead operations.

Simulates a stirred batch reactor over time: a thermal programme (heat, hold and cool through a jacket or coil, a utility loop and an external circuit) or a process recipe of up to 100 operations, from purging and filling through reflux, distillation and decanting to cooling and discharge.

Prices

Runs	Price
Configuration checks, verification, vessel records and charges	1 credit
Batch runs of up to six simulated hours	2 credits
Batch runs of more than six simulated hours	5 credits

A run that fails because of its inputs, doesn't converge or runs out of time is free.
Cancelling a run is free, before or after it starts.
A fault on our side is never charged: the run is tried again automatically.

A credit costs 8p to 10p, depending on the pack. Credits don't expire. Packs and prices

Inputs and results

You enter

The vessel, agitator, wall and jacket or coil, or a vessel record
The batch: a liquid, a solvent mixture or a ThermoWorks fluid
Utilities, condenser, separator, receiver and control valves
The thermal programme, or the recipe's operations

You get

Temperature, inventory, vapour and distillate over the batch, played back on the vessel's diagram
Heat duties and the integrated energy balance
Control-valve travel and capacity checks
A calculation audit with equations and substituted values

Example: Batch results

Recipe complete

The reference recipe: a toluene and water batch boiled, refluxed, decanted and cooled in a lined reactor.

The starting case every new BatchReactorWorks case opens on, run by the engine on our servers and stored (engine 1.1.0 · data 1.0.0). Nothing is calculated in your browser, here or in the calculator. Exports and the other tools of a run need an account.

Recipe complete · 173.10 min

Batch temperature

25.00°C

Liquid + coupled wall

Batch inventory

0.0kg

0.0 L

Vapour / reflux

0.0 / 0.0kg/h

Condenser 0.0 kW

Collected distillate

0.00kg

Separator 0.00 kg

STEP 1 / 9 · IN PROGRESSInert / purge0.00 min elapsed · target 2.000 vol% O₂

NEXT OPERATIONInert gas blanketTransitions when the current endpoint is reached

SIMULATED SNAPSHOT · Inert / purget = 0.00 min

Batch temperature

Batch

Batch remaining

0.00kg

Receiver remaining

0.00kg

Separator holdup

0.00kg

Mass closure

4.55e-13kg

Temperature history

Batch

Heat flow to batch

Net duty to the batch and condenser duty. Positive heats the batch.

NetCondenser

Liquid inventories

Batch / collected distillate / separator holdup

BatchCollected distillateSeparator holdup

Integrated energy balance

Batch + thermally coupled wall control volume

Integrated net thermal input11.382 kWh

Feed enthalpy1.635 kWh

Vapour out − reflux enthalpy in13.223 kWh

Discharged enthalpy0.001 kWh

Numerical energy residual-3.398e-3 J

Condenser heat removed: 13.162 kWh. This is a separate control volume and is not subtracted twice.

Pressure-purge bypass · XV-103 / RO-103

Fixed bore 6.430 mm · Cd 0.620 · sizing duty 40.00 Nm³/h · ΔP 2.0000 bar. Endpoint 1.0182 bara. Bypass gas discharged 5.5911 Nm³. 360 recorded blowdown snapshots. PCV-102 is excluded from bypass flow.

ṁ = Cd A P₁ / √(Rs T) × F(P₂/P₁, γ); choked below rcrit = [2/(γ+1)]^[γ/(γ−1)]. The isothermal vessel balance is dP/dt = −ṁ Rs T / V. Time is integrated along the falling pressure curve; O₂ mole fraction is unchanged by venting alone. Gas inventory closure uses the exact pressure change. No constant vent-flow demand is imposed during bypass blowdown.

NASA: compressible discharge and choking basis

Gas valve travel and capacity · whole recipe

Valve / trim	Rated Cv	Peak required Cv	Peak travel	High travel / capacity limited	Controlling duty	Assessment
PCV-101 · Linear	0.6300	0.3994	63.4%	0.00 / 0.00 min	Step 1 · Inert / purge · 22.22 min 30.000 Nm³/h · 6.0133 → 3.0133 bara	Within capacity Below trim range: 72.59 min Finite-ΔP suggested Cv: 0.63
PCV-102 · Linear	1.6000	0.2618	16.4%	0.00 / 0.00 min	Step 3 · Fill / charge · 28.38 min 0.864 Nm³/h · 1.0333 → 1.0133 bara	Within capacity Below trim range: 0.03 min Finite-ΔP suggested Cv: 0.4

Check every operation

Valve	Step / operation	Peak Cv demand	Peak opening	Below range
PCV-101	1 · Inert / purge	0.3994	63.4%	0.00 min
PCV-101	2 · Inert gas blanket	0.3856	61.2%	0.00 min
PCV-101	6 · Azeotropic phase withdrawal	0.0020	0.3%	21.36 min
PCV-101	7 · Cool down	0.0039	0.6%	51.23 min
PCV-101	8 · Discharge	0.0308	4.9%	0.00 min
PCV-102	3 · Fill / charge	0.2618	16.4%	0.00 min
PCV-102	4 · Fill / charge	0.2270	14.2%	0.00 min
PCV-102	5 · Heat up	0.1591	9.9%	0.03 min

Checks use the existing imposed flow and pressure trajectory. High travel includes saturated demand; capacity-limited time is flagged interval duration. Below trim range means the requested flow is below rated Cv / rangeability; reliable throttling is not assumed. Recommendations apply to finite positive ΔP only and are not applied automatically.

Linear: Cv/Cv,rated = h. Equal percentage: Cv/Cv,rated = R^(h−1) over the controllable trim range. h is fractional travel. Zero demand closes the valve; below-range flow is flagged separately. Fixed xT, Fp = Z = 1. Vent gas approximates air plus selected inert gas; solvent vapour is excluded.

Emerson: inherent characteristics and rangeability

Step	Operation	Start min	Finish min	Pressure / vacuum	Gas operation	Endpoint
1	Inert / purge	0.00	27.72	1.013 bar abs · normal	3 cycles	Reached
2	Inert gas blanket	27.72	27.74	1.018 bar abs · normal	1.68 s gas transition	Reached
3	Fill / charge	27.74	42.74	1.033 bar abs · normal	—	Reached
4	Fill / charge	42.74	57.74	1.033 bar abs · normal	—	Reached
5	Heat up	57.74	80.51	1.033 bar abs · normal	—	Reached
6	Azeotropic phase withdrawal	80.51	101.87	1.033 bar abs · normal	—	Reached · Separator drained: 0.432 kg light → reactor; 0.498 kg heavy → receiver
7	Cool down	101.87	153.10	1.033 bar abs · normal	—	Reached
8	Discharge	153.10	163.10	1.033 bar abs · normal	—	Reached
9	Discharge	163.10	173.10	1.033 bar abs · normal	—	Reached

Overhead model basis & limits

Existing wall, jacket, half-pipe and external-loop correlations are retained. Boiling uses the existing agitated-liquid film as a screening heat-input estimate; no nucleate-boiling enhancement, CHF or dryout correlation is claimed.
NRTL liquid activity + ideal vapour, 0.2–2 bar abs. Pure-property limits are enforced; phase solver is bounded to 1–149 °C. Missing binary parameters block calculation. ChemSep parameters do not provide audited temperature ranges here.
52 ChemSep binary pairs are bundled for this solvent subset. Toluene/water uses an engineering NRTL fit (α = 0.2) to IUPAC/NIST LLE tie-lines at 1 °C intervals, 0–150 °C. It reproduces the tie-lines; this is not independent VLE validation.
Only binary toluene/water automatic LLE is enabled. Other mixtures require confirmed homogeneous liquid. No excess enthalpy, reaction kinetics, solids or gas solubility model.
Total condenser with specified rated U, countercurrent coolant and explicit sensible cooling area. No noncondensable-gas correction, pressure drop, fouling evolution or condenser holdup. Optional glycol vent condenser and KO pot are equipment specifications only; vent duty, carryover and liquid recovery are not calculated. Evacuation gas removal is calculated; vacuum capacity during boiling is not verified.
Separator is isothermal with two equal-volume compartments, equilibrium redistribution and overflow. No settling rate or carryover calculation. Separator contents remain in the overall mass inventory across steps.
Gas inventory starts as 20.9% O₂ air every run. Flow purge uses exponential perfect mixing; pressure and vacuum purge use whole cycles at absolute pressure ratios. Supply impurity is included. The default 0.5% O₂ target is a user endpoint, not a validated safe oxygen limit.
Heat-transfer coefficients use equivalent mixture properties; two-liquid agitated heat transfer is a screening approximation. Pressure is prescribed. Vacuum holds are ideal, use absolute pressure and persist across recipe steps until released. Pump-down uses constant effective speed and ultimate pressure, with free volume plus a piping allowance. Backfill and pressure-cycle times use configured normal gas flow. No leak, desorption, wet-vapour load or valve-capacity prediction. Blanketing includes liquid displacement and ideal-gas thermal breathing. Published reactor validation cases remain parked.

NRTL equations · ChemSep parameters via thermo · IUPAC LLE report, equations 3–4 and table 9

Calculation audit Equations, substitutions, results and source references for manual checking.

Snapshot

Step 1 · 0.00 min

Component and energy inventory

Solvent	Batch kg	Separator kg	Receiver kg	Batch wt%
TOLUENE	0.00000	0.00000	0.00000	0.000
WATER	0.00000	0.00000	0.00000	0.000

Total mass residual: 0.0000e+0 kg. Reactor energy residual: 0.0000e+0 J.

ΔH(batch + wall) = ∫Qnet dt + Hfeed − Hdischarge − Hvapour + Hreflux. Liquid enthalpy uses integrated pure-component cp and additive mass contributions. Bubble temperature and evaporated mass are solved together for each boiling step.

Condenser and reflux

Vapour 0.000 kg/h; reflux 0.000 kg/h; distillate 0.000 kg/h.

Condenser duty 0.000 kW; required/installed area 0.00%; coolant outlet 15.00 °C.

Arequired = Qlatent/(U × LMTDcondensation) + Qsensible/(U × LMTDcooling). Coolant outlet follows Q = ṁcpΔT. Reflux ratio in distillation is L/D; total reflux returns all condensate and decant returns only the selected phase overflow.

Vacuum pressure control

Vessel pressure: 1.0133 bar absolute. Vacuum train: off / isolated.

Explicit evacuation uses P(t) = Pu + (Pstart − Pu) exp(−Seff t/Vgas). Vgas is free vessel volume plus the fixed piping allowance based on initial free volume. Once reached, the vacuum hold is ideal. The existing NRTL bubble-point and material/energy balances use the operating pressure. The glycol vent condenser and KO gravity return are shown but receive no extra solvent recovery credit under the primary total-condenser assumption.

Gas operations and blanketing

O₂ 20.9000 vol%; gas volume including piping 1.0332 m³; phase Starting inert.

Flow purge: Q = V/t × ln[(Cstart−Csupply)/(Ctarget−Csupply)]. Required rate 0.0000 actual m³/h. Swing purge: N = ceil{ln[(Ctarget−Csupply)/(Cstart−Csupply)] / ln(Plow/Phigh)}. 3 full cycles; actual phase times derive from charging/vent rates and evacuation.

Evacuation: t = V/Seff × ln[(Pstart−Pu)/(Ptarget−Pu)]. Non-boiling, constant temperature, constant effective speed. Inert supply total 0.00000 Nm³; vent 0.00000 Nm³; vacuum exhaust 0.00000 Nm³. Nm³ reference: 0 °C, 1.01325 bar.

Blanket gas requirement follows Δn ∝ Δ(PV/T), including liquid displacement. Gas entering mixes with the retained headspace; outflow carries the current composition. Gas sensible heat, leaks, dissolved oxygen and solvent vapour displacement are excluded from this gas subsystem. The liquid thermal balance is unchanged.

Linde: Inerting in the chemical industry, §8 · Pump-down equation and effective pumping speed

Gas control valve sizing

PCV-101 supply: sizing Cv 0.3994 → rated Cv 0.63 (automatic, linear). PCV-102 vent: sizing Cv 1.0443 → rated Cv 1.6 (automatic, linear).

Auto-selection rounds up to a generic preferred Cv series at the design travel plus margin; it is not a manufacturer model or body size. Selection remains fixed during the run. Full-recipe checks appear in Results and Audit.

First actual vent: 1.0333 bara → 1.0133 bara; 25.00 °C; 0.864 Nm³/h; Cv 0.26177.

Cv = qN / [2120 P1 Y √(x / (M T Z))]; x = min(ΔP/P1, (γ/1.4)xT), Y = 1 − x/[3(γ/1.4)xT]. Pressures absolute in bar, temperature K, qN in Nm³/h. Fp = Z = 1. Initial vent sizing is not the maximum Cv needed near the end of depressurisation. Supply sizing uses the chosen charging flow at the highest planned purge/blanket pressure. Vapour content and attached fittings are excluded.

Emerson Control Valve Handbook, chapter 5

Export time series CSV

Methods

Batch-side heat transfer from impeller correlations; jacket, half-pipe and condensing-steam film coefficients; wall resistances in series
Explicit midpoint time steps, with energy closure checked
Vapour–liquid equilibrium by NRTL, and a liquid–liquid split for toluene and water
Steam saturation from IAPWS SR1-86

How every calculator is tested: Methods and validation.

Limits

One well-mixed Newtonian liquid: no reaction kinetics, solids or gas dispersion
The wall at batch temperature, and quasi-steady utility films
Boiling as a screening heat input: no nucleate boiling or dryout
Correlation constants are literature values, not fitted to your equipment

Results are screening estimates from the methods described. A competent engineer must check them before relying on them in design, safety or operating decisions.

How it is checked

Parity with the original: The engine is a port of the original standalone calculator, and reproduces it on 345 generated cases: every quantity within 10⁻¹² relative, except 11 groups of quantities with a recorded tolerance of its own, where the original's numerical methods amplify rounding (iterative solvers, finite differences, residuals near zero).
Validation against reference data: No published reference cases yet.

The original's own checks: The original's numerical checks: IAPWS saturation, water's latent heat, a worked jacket example, energy closure and the integrator against an exact solution.