const ASM3 = require('./reaction_modules/asm3_class.js'); const { create, all, isArray } = require('mathjs'); const { assertNoNaN } = require('./utils.js'); const { childRegistrationUtils, logger, MeasurementContainer } = require('generalFunctions'); const EventEmitter = require('events'); const mathConfig = { matrix: 'Array' // use Array as the matrix type }; const math = create(all, mathConfig); const S_O_INDEX = 0; const NUM_SPECIES = 13; const BC_PADDING = 2; const DEBUG = false; class Reactor { /** * Reactor base class. * @param {object} config - Configuration object containing reactor parameters. */ constructor(config) { this.config = config; // EVOLV stuff this.logger = new logger(this.config.general.logging.enabled, this.config.general.logging.logLevel, config.general.name); this.emitter = new EventEmitter(); this.measurements = new MeasurementContainer(); this.upstreamReactor = null; this.childRegistrationUtils = new childRegistrationUtils(this); // Child registration utility this.parent = []; // Gets assigned via child registration this.upstreamReactor = null; this.downstreamReactor = null; this.asm = new ASM3(); this.volume = config.volume; // fluid volume reactor [m3] this.Fs = Array(config.n_inlets).fill(0); // fluid debits per inlet [m3 d-1] this.Cs_in = Array.from(Array(config.n_inlets), () => new Array(NUM_SPECIES).fill(0)); // composition influents this.OTR = 0.0; // oxygen transfer rate [g O2 d-1 m-3] this.temperature = 20; // temperature [C] this.kla = config.kla; // if NaN, use externaly provided OTR [d-1] this.currentTime = Date.now(); // milliseconds since epoch [ms] this.timeStep = 1 / (24*60*60) * this.config.timeStep; // time step in seconds, converted to days. this.speedUpFactor = 60; // speed up factor for simulation, 60 means 1 minute per simulated second } /** * Setter for influent data. * @param {object} input - Input object (msg) containing payload with inlet index, flow rate, and concentrations. */ set setInfluent(input) { let index_in = input.payload.inlet; this.Fs[index_in] = input.payload.F; this.Cs_in[index_in] = input.payload.C; } /** * Setter for OTR (Oxygen Transfer Rate). * @param {object} input - Input object (msg) containing payload with OTR value [g O2 d-1 m-3]. */ set setOTR(input) { this.OTR = input.payload; } /** * Getter for effluent data. * @returns {object} Effluent data object (msg), defaults to inlet 0. */ get getEffluent() { // getter for Effluent, defaults to inlet 0 if (isArray(this.state.at(-1))) { return { topic: "Fluent", payload: { inlet: 0, F: math.sum(this.Fs), C: this.state.at(-1) }, timestamp: this.currentTime }; } return { topic: "Fluent", payload: { inlet: 0, F: math.sum(this.Fs), C: this.state }, timestamp: this.currentTime }; } /** * Calculate the oxygen transfer rate (OTR) based on the dissolved oxygen concentration and temperature. * @param {number} S_O - Dissolved oxygen concentration [g O2 m-3]. * @param {number} T - Temperature in Celsius, default to 20 C. * @returns {number} - Calculated OTR [g O2 d-1 m-3]. */ _calcOTR(S_O, T = 20.0) { // caculate the OTR using basic correlation, default to temperature: 20 C let S_O_sat = 14.652 - 4.1022e-1 * T + 7.9910e-3 * T*T + 7.7774e-5 * T*T*T; return this.kla * (S_O_sat - S_O); } /** * Clip values in an array to zero. * @param {Array} arr - Array of values to clip. * @returns {Array} - New array with values clipped to zero. */ _arrayClip2Zero(arr) { if (Array.isArray(arr)) { return arr.map(x => this._arrayClip2Zero(x)); } else { return arr < 0 ? 0 : arr; } } registerChild(child, softwareType) { switch (softwareType) { case "measurement": this.logger.debug(`Registering measurement child.`); this._connectMeasurement(child); break; case "reactor": this.logger.debug(`Registering reactor child.`); this._connectReactor(child); break; default: this.logger.error(`Unrecognized softwareType: ${softwareType}`); } } _connectMeasurement(measurementChild) { if (!measurementChild) { this.logger.warn("Invalid measurement provided."); return; } let position; if (measurementChild.config.functionality.distance !== 'undefined') { position = measurementChild.config.functionality.distance; } else { position = measurementChild.config.functionality.positionVsParent; } const measurementType = measurementChild.config.asset.type; const eventName = `${measurementType}.measured.${position}`; // Register event listener for measurement updates measurementChild.measurements.emitter.on(eventName, (eventData) => { this.logger.debug(`${position} ${measurementType} from ${eventData.childName}: ${eventData.value} ${eventData.unit}`); // Store directly in parent's measurement container this.measurements .type(measurementType) .variant("measured") .position(position) .value(eventData.value, eventData.timestamp, eventData.unit); this._updateMeasurement(measurementType, eventData.value, position, eventData); }); } _connectReactor(reactorChild) { if (!reactorChild) { this.logger.warn("Invalid reactor provided."); return; } this.upstreamReactor = reactorChild; reactorChild.downstreamReactor = this; reactorChild.emitter.on("stateChange", (data) => { this.logger.debug(`State change of upstream reactor detected.`); this.updateState(data); }); } _updateMeasurement(measurementType, value, position, context) { this.logger.debug(`---------------------- updating ${measurementType} ------------------ `); switch (measurementType) { case "temperature": if (position == "atEquipment") { this.temperature = value; } break; default: this.logger.error(`Type '${measurementType}' not recognized for measured update.`); return; } } /** * Update the reactor state based on the new time. * @param {number} newTime - New time to update reactor state to, in milliseconds since epoch. */ updateState(newTime = Date.now()) { // expect update with timestamp const day2ms = 1000 * 60 * 60 * 24; if (this.upstreamReactor) { this.setInfluent = this.upstreamReactor.getEffluent; } let n_iter = Math.floor(this.speedUpFactor * (newTime-this.currentTime) / (this.timeStep*day2ms)); if (n_iter) { let n = 0; while (n < n_iter) { this.tick(this.timeStep); n += 1; } this.currentTime += n_iter * this.timeStep * day2ms / this.speedUpFactor; this.emitter.emit("stateChange", this.currentTime); } } } class Reactor_CSTR extends Reactor { /** * Reactor_CSTR class for Continuous Stirred Tank Reactor. * @param {object} config - Configuration object containing reactor parameters. */ constructor(config) { super(config); this.state = config.initialState; } /** * Tick the reactor state using the forward Euler method. * @param {number} time_step - Time step for the simulation [d]. * @returns {Array} - New reactor state. */ tick(time_step) { // tick reactor state using forward Euler method const inflow = math.multiply(math.divide([this.Fs], this.volume), this.Cs_in)[0]; const outflow = math.multiply(-1 * math.sum(this.Fs) / this.volume, this.state); const reaction = this.asm.compute_dC(this.state, this.temperature); const transfer = Array(NUM_SPECIES).fill(0.0); transfer[S_O_INDEX] = isNaN(this.kla) ? this.OTR : this._calcOTR(this.state[S_O_INDEX], this.temperature); // calculate OTR if kla is not NaN, otherwise use externaly calculated OTR const dC_total = math.multiply(math.add(inflow, outflow, reaction, transfer), time_step) this.state = this._arrayClip2Zero(math.add(this.state, dC_total)); // clip value element-wise to avoid negative concentrations if(DEBUG){ assertNoNaN(dC_total, "change in state"); assertNoNaN(this.state, "new state"); } return this.state; } } class Reactor_PFR extends Reactor { /** * Reactor_PFR class for Plug Flow Reactor. * @param {object} config - Configuration object containing reactor parameters. */ constructor(config) { super(config); this.length = config.length; // reactor length [m] this.n_x = config.resolution_L; // number of slices this.d_x = this.length / this.n_x; this.A = this.volume / this.length; // crosssectional area [m2] this.alpha = config.alpha; this.state = Array.from(Array(this.n_x), () => config.initialState.slice()); this.extendedState = Array.from(Array(this.n_x + 2*BC_PADDING), () => new Array(NUM_SPECIES).fill(0)); // initialise extended state this.state.forEach((row, i) => this.extendedState[i+BC_PADDING] = row); this.D = 0.0; // axial dispersion [m2 d-1] this.D_op = this._makeDoperator(); assertNoNaN(this.D_op, "Derivative operator"); this.D2_op = this._makeD2operator(); assertNoNaN(this.D2_op, "Second derivative operator"); } /** * Setter for axial dispersion. * @param {object} input - Input object (msg) containing payload with dispersion value [m2 d-1]. */ set setDispersion(input) { this.D = input.payload; } updateState(newTime) { super.updateState(newTime); let Pe_local = this.d_x*math.sum(this.Fs)/(this.D*this.A) let Co_D = this.D*this.timeStep/(this.d_x*this.d_x); (Pe_local >= 2) && this.logger.warn(`Local Péclet number (${Pe_local}) is too high! Increase reactor resolution.`); (Co_D >= 0.5) && this.logger.warn(`Courant number (${Co_D}) is too high! Reduce time step size.`); if(DEBUG) { console.log("Inlet state max " + math.max(this.state[0])) console.log("Pe total " + this.length*math.sum(this.Fs)/(this.D*this.A)); console.log("Pe local " + Pe_local); console.log("Co ad " + math.sum(this.Fs)*this.timeStep/(this.A*this.d_x)); console.log("Co D " + Co_D); } } /** * Tick the reactor state using explicit finite difference method. * @param {number} time_step - Time step for the simulation [d]. * @returns {Array} - New reactor state. */ tick(time_step) { this._applyBoundaryConditions(); const dispersion = math.multiply(this.D / (this.d_x*this.d_x), this.D2_op, this.extendedState); const advection = math.multiply(-1 * math.sum(this.Fs) / (this.A*this.d_x), this.D_op, this.extendedState); const reaction = this.extendedState.map((state_slice) => this.asm.compute_dC(state_slice, this.temperrature)); const transfer = Array.from(Array(this.n_x+2*BC_PADDING), () => new Array(NUM_SPECIES).fill(0)); if (isNaN(this.kla)) { // calculate OTR if kla is not NaN, otherwise use externally calculated OTR for (let i = BC_PADDING+1; i < BC_PADDING+this.n_x - 1; i++) { transfer[i][S_O_INDEX] = this.OTR * this.n_x/(this.n_x-2); } } else { for (let i = BC_PADDING+1; i < BC_PADDING+this.n_x - 1; i++) { transfer[i][S_O_INDEX] = this._calcOTR(this.state[i][S_O_INDEX], this.temperature) * this.n_x/(this.n_x-2); } } const dC_total = math.multiply(math.add(dispersion, advection, reaction, transfer).slice(BC_PADDING, this.n_x+BC_PADDING), time_step); const stateNew = math.add(this.state, dC_total); if (DEBUG) { assertNoNaN(dispersion, "dispersion"); assertNoNaN(advection, "advection"); assertNoNaN(reaction, "reaction"); assertNoNaN(dC_total, "change in state"); assertNoNaN(stateNew, "new state post BC"); } this.state = this._arrayClip2Zero(stateNew); return stateNew; } _updateMeasurement(measurementType, value, position, context) { switch(measurementType) { case "quantity (oxygen)": let grid_pos = Math.round(position / this.config.length * this.n_x); this.state[grid_pos][S_O_INDEX] = value; // naive approach for reconciling measurements and simulation break; default: super._updateMeasurement(measurementType, value, position, context); } } /** * Apply boundary conditions to the reactor state. * for inlet, apply generalised Danckwerts BC, if there is not flow, apply Neumann BC with no flux * for outlet, apply regular Danckwerts BC (Neumann BC with no flux) */ _applyBoundaryConditions() { if (this.upstreamReactor) { for (let i = 0; i < BC_PADDING; i++) { this.extendedState[i] = this.upstreamReactor.state.at(i-BC_PADDING); } } else { if (math.sum(this.Fs) > 0) { // Danckwerts BC const BC_C_in = math.multiply(1 / math.sum(this.Fs), [this.Fs], this.Cs_in)[0]; const BC_dispersion_term = (1-this.alpha)*this.D*this.A/(math.sum(this.Fs)*this.d_x); this.extendedState[BC_PADDING] = math.multiply(1/(1+BC_dispersion_term), math.add(BC_C_in, math.multiply(BC_dispersion_term, this.extendedState[BC_PADDING+1]))); } else { this.extendedState[BC_PADDING] = this.extendedState[BC_PADDING+1]; } } if (this.downstreamReactor) { for (let i = 0; i < BC_PADDING; i++) { this.extendedState[this.n_x+BC_PADDING+i] = this.downstreamReactor.state[i]; } } else { // Neumann BC (no flux) for (let i = 0; i < BC_PADDING; i++) { this.extendedState[BC_PADDING+this.n_x+i] = this.extendedState.at(-1-BC_PADDING); } } this.state.forEach((row, i) => this.extendedState[i+BC_PADDING] = row); } /** * Create finite difference first derivative operator. * @returns {Array} - First derivative operator matrix. */ _makeDoperator() { // create gradient operator const D_size = this.n_x+2*BC_PADDING; const I = math.resize(math.diag(Array(D_size).fill(1/12), -2), [D_size, D_size]); const A = math.resize(math.diag(Array(D_size).fill(-2/3), -1), [D_size, D_size]); const B = math.resize(math.diag(Array(D_size).fill(2/3), 1), [D_size, D_size]); const C = math.resize(math.diag(Array(D_size).fill(-1/12), 2), [D_size, D_size]); const D = math.add(I, A, B, C); // set by BCs elsewhere D.forEach((row, i) => i < BC_PADDING || i >= this.n_x+BC_PADDING ? row.fill(0) : row); return D; } /** * Create central finite difference second derivative operator. * @returns {Array} - Second derivative operator matrix. */ _makeD2operator() { // create the central second derivative operator const D_size = this.n_x+2*BC_PADDING; const I = math.diag(Array(D_size).fill(-2), 0); const A = math.resize(math.diag(Array(D_size).fill(1), 1), [D_size, D_size]); const B = math.resize(math.diag(Array(D_size).fill(1), -1), [D_size, D_size]); const D2 = math.add(I, A, B); // set by BCs elsewhere D2.forEach((row, i) => i < BC_PADDING || i >= this.n_x+BC_PADDING ? row.fill(0) : row); return D2; } } module.exports = { Reactor_CSTR, Reactor_PFR }; // DEBUG // state: S_O, S_I, S_S, S_NH, S_N2, S_NO, S_HCO, X_I, X_S, X_H, X_STO, X_A, X_TS // let initial_state = [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1]; // const Reactor = new Reactor_PFR(200, 10, 10, 1, 100, initial_state); // Reactor.Cs_in[0] = [0.0, 30., 100., 16., 0., 0., 5., 25., 75., 30., 0., 0., 125.]; // Reactor.Fs[0] = 10; // Reactor.D = 0.01; // let N = 0; // while (N < 5000) { // console.log(Reactor.tick(0.001)); // N += 1; // }