319 lines
12 KiB
JavaScript
319 lines
12 KiB
JavaScript
const ASM3 = require('./asm3_class.js');
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const { create, all } = require('mathjs');
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const config = {
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matrix: 'Array' // use Array as the matrix type
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};
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const math = create(all, config);
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const OXYGEN_INDEX = 0;
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const NUM_SPECIES = 13;
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/**
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* Assert that no NaN values are present in an array.
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* @param {Array} arr
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* @param {string} label
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*/
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function assertNoNaN(arr, label = "array") {
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if (Array.isArray(arr)) {
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for (const el of arr) {
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assertNoNaN(el, label);
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}
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} else {
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if (Number.isNaN(arr)) {
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throw new Error(`NaN detected in ${label}!`);
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}
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}
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}
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class Reactor {
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/**
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* Reactor base class.
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* @param {object} config - Configuration object containing reactor parameters.
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*/
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constructor(config) {
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this.asm = new ASM3();
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this.Vl = config.volume; // fluid volume reactor [m3]
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this.Fs = Array(config.n_inlets).fill(0.0); // fluid debits per inlet [m3 d-1]
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this.Cs_in = Array.from(Array(config.n_inlets), () => new Array(NUM_SPECIES).fill(0.0)); // composition influents
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this.OTR = 0.0; // oxygen transfer rate [g O2 d-1]
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this.kla = config.kla; // if NaN, use externaly provided OTR [d-1]
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this.currentTime = Date.now(); // milliseconds since epoch [ms]
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this.timeStep = 1 / (24 * 60 * 15); // time step [d]
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this.speedUpFactor = 60; // speed up factor for simulation, 60 means 1 minute per simulated second
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}
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/**
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* Setter for influent data.
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* @param {object} input - Input object (msg) containing payload with inlet index, flow rate, and concentrations.
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*/
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set setInfluent(input) {
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let index_in = input.payload.inlet;
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this.Fs[index_in] = input.payload.F;
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this.Cs_in[index_in] = input.payload.C;
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// DEBUG
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// console.log("Pe total " + this.length*math.sum(this.Fs)/(this.D*this.A));
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// console.log("Pe local " + this.d_x*math.sum(this.Fs)/(this.D*this.A));
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// console.log("Co ad " + math.sum(this.Fs)*this.timeStep/(this.A*this.d_x));
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// console.log("Co D " + this.D*this.timeStep/(this.d_x*this.d_x));
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}
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/**
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* Setter for OTR (Oxygen Transfer Rate).
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* @param {object} input - Input object (msg) containing payload with OTR value [g O2 d-1].
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*/
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set setOTR(input) {
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this.OTR = input.payload;
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}
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/**
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*
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* @param {number} S_O - Dissolved oxygen concentration [g O2 m-3].
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* @param {number} T - Temperature in Celsius, default to 20 C.
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* @returns
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*/
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_calcOTR(S_O, T = 20.0) { // caculate the OTR using basic correlation, default to temperature: 20 C
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let S_O_sat = 14.652 - 4.1022e-1 * T + 7.9910e-3 * T * T + 7.7774e-5 * T * T * T;
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return this.kla * (S_O_sat - S_O);
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}
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/**
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* Clip values in an array to zero.
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* @param {Array} arr - Array of values to clip.
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* @returns {Array} - New array with values clipped to zero.
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*/
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_arrayClip2Zero(arr) {
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if (Array.isArray(arr)) {
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return arr.map(x => this._arrayClip2Zero(x));
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} else {
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return arr < 0 ? 0 : arr;
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}
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}
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/**
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* Update the reactor state based on the new time.
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* @param {number} newTime - New time to update reactor state to, in milliseconds since epoch.
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*/
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updateState(newTime) { // expect update with timestamp
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const day2ms = 1000 * 60 * 60 * 24;
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let n_iter = Math.floor(this.speedUpFactor * (newTime - this.currentTime) / (this.timeStep * day2ms));
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if (n_iter) {
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let n = 0;
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while (n < n_iter) {
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this.tick(this.timeStep);
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n += 1;
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}
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this.currentTime += n_iter * this.timeStep * day2ms / this.speedUpFactor;
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}
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}
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}
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class Reactor_CSTR extends Reactor {
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/**
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* Reactor_CSTR class for Continuous Stirred Tank Reactor.
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* @param {object} config - Configuration object containing reactor parameters.
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*/
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constructor(config) {
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super(config);
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this.state = config.initialState;
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}
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/**
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* Getter for effluent data.
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* @returns {object} Effluent data object (msg), defaults to inlet 0.
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*/
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get getEffluent() { // getter for Effluent, defaults to inlet 0
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return { topic: "Fluent", payload: { inlet: 0, F: math.sum(this.Fs), C: this.state }, timestamp: this.currentTime };
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}
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/**
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* Tick the reactor state using the forward Euler method.
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* @param {number} time_step - Time step for the simulation [d].
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* @returns {Array} - New reactor state.
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*/
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tick(time_step) { // tick reactor state using forward Euler method
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const inflow = math.multiply(math.divide([this.Fs], this.Vl), this.Cs_in)[0];
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const outflow = math.multiply(-1 * math.sum(this.Fs) / this.Vl, this.state);
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const reaction = this.asm.compute_dC(this.state);
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const transfer = Array(NUM_SPECIES).fill(0.0);
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transfer[OXYGEN_INDEX] = isNaN(this.kla) ? this.OTR : this._calcOTR(this.state[OXYGEN_INDEX]); // calculate OTR if kla is not NaN, otherwise use externaly calculated OTR
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const dC_total = math.multiply(math.add(inflow, outflow, reaction, transfer), time_step);
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assertNoNaN(dC_total, "change in state");
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this.state = this._arrayClip2Zero(math.add(this.state, dC_total)); // clip value element-wise to avoid negative concentrations
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assertNoNaN(this.state, "new state");
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return this.state;
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}
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}
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class Reactor_PFR extends Reactor {
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/**
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* Reactor_PFR class for Plug Flow Reactor.
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* @param {object} config - Configuration object containing reactor parameters.
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*/
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constructor(config) {
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super(config);
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this.length = config.length; // reactor length [m]
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this.n_x = config.resolution_L; // number of slices
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this.d_x = this.length / this.n_x;
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this.A = this.Vl / this.length; // crosssectional area [m2]
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this.state = Array.from(Array(this.n_x), () => config.initialState.slice())
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// console.log("Initial State: ")
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// console.log(this.state)
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this.D = 0.0; // axial dispersion [m2 d-1]
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this.D_op = this._makeDoperator(true, true);
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assertNoNaN(this.D_op, "Derivative operator");
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this.D2_op = this._makeD2operator();
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assertNoNaN(this.D2_op, "Second derivative operator");
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}
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/**
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* Setter for axial dispersion.
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* @param {object} input - Input object (msg) containing payload with dispersion value [m2 d-1].
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*/
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set setDispersion(input) {
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this.D = input.payload;
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}
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/**
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* Getter for effluent data.
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* @returns {object} Effluent data object (msg), defaults to inlet 0.
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*/
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get getEffluent() {
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return { topic: "Fluent", payload: { inlet: 0, F: math.sum(this.Fs), C: this.state.at(-1) }, timestamp: this.currentTime };
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}
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_applyBoundaryConditions(state) {
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// apply boundary conditions
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if (math.sum(this.Fs) > 0) { // Danckwerts BC
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const BC_C_in = math.multiply(1 / math.sum(this.Fs), [this.Fs], this.Cs_in)[0];
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const BC_gradient = Array(this.n_x).fill(0.0);
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BC_gradient[0] = -1;
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BC_gradient[1] = 1;
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let Pe = this.length * math.sum(this.Fs) / (this.D * this.A)
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const BC_dispersion = math.multiply((1 - (1 + 4 * this.volume / math.sum(this.Fs) / Pe) ^ 0.5) / Pe, [BC_gradient], state)[0];
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state[0] = math.add(BC_C_in, BC_dispersion).map(val => val < 0 ? 0 : val);
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} else { // Neumann BC (no flux)
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state[0] = state[1];
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}
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// Neumann BC (no flux)
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state[this.n_x - 1] = state[this.n_x - 2]
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}
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/**
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* Tick the reactor state using explicit finite difference method.
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* @param {number} time_step - Time step for the simulation [d].
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* @returns {Array} - New reactor state.
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*/
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tick(time_step) {
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const dispersion = math.multiply(this.D / (this.d_x * this.d_x), this.D2_op, this.state);
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const advection = math.multiply(-1 * math.sum(this.Fs) / (this.A * this.d_x), this.D_op, this.state);
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const reaction = this.state.map((state_slice) => this.asm.compute_dC(state_slice));
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const transfer = Array.from(Array(this.n_x), () => new Array(NUM_SPECIES).fill(0.0));
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assertNoNaN(dispersion, "dispersion");
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assertNoNaN(advection, "advection");
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assertNoNaN(reaction, "reaction");
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if (isNaN(this.kla)) { // calculate OTR if kla is not NaN, otherwise use externally calculated OTR
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transfer.forEach((x) => { x[OXYGEN_INDEX] = this.OTR; });
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} else {
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transfer.forEach((x, i) => { x[OXYGEN_INDEX] = this._calcOTR(this.state[i][OXYGEN_INDEX]); });
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}
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const dC_total = math.multiply(math.add(dispersion, advection, reaction, transfer), time_step);
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assertNoNaN(dC_total, "change in state");
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const stateNew = math.add(this.state, dC_total);
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assertNoNaN(stateNew, "new state");
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this._applyBoundaryConditions(stateNew);
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assertNoNaN(stateNew, "new state post BC");
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this.state = this._arrayClip2Zero(stateNew);
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return stateNew;
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}
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/**
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* Create finite difference first derivative operator.
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* @param {boolean} central - Use central difference scheme if true, otherwise use upwind scheme.
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* @param {boolean} higher_order - Use higher order scheme if true, otherwise use first order scheme.
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* @returns {Array} - First derivative operator matrix.
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*/
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_makeDoperator(central = false, higher_order = false) { // create gradient operator
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if (higher_order) {
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if (central) {
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const I = math.resize(math.diag(Array(this.n_x).fill(1/12), -2), [this.n_x, this.n_x]);
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const A = math.resize(math.diag(Array(this.n_x).fill(-2/3), -1), [this.n_x, this.n_x]);
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const B = math.resize(math.diag(Array(this.n_x).fill(2/3), 1), [this.n_x, this.n_x]);
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const C = math.resize(math.diag(Array(this.n_x).fill(-1/12), 2), [this.n_x, this.n_x]);
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const D = math.add(I, A, B, C);
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const NearBoundary = Array(this.n_x).fill(0.0);
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NearBoundary[0] = -1/4;
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NearBoundary[1] = -5/6;
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NearBoundary[2] = 3/2;
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NearBoundary[3] = -1/2;
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NearBoundary[4] = 1/12;
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D[1] = NearBoundary;
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NearBoundary.reverse();
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D[this.n_x-2] = math.multiply(-1, NearBoundary);
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D[0] = Array(this.n_x).fill(0); // set by BCs elsewhere
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D[this.n_x-1] = Array(this.n_x).fill(0);
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return D;
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} else {
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throw new Error("Upwind higher order method not implemented! Use central scheme instead.");
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}
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} else {
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const I = math.resize(math.diag(Array(this.n_x).fill(1 / (1 + central)), central), [this.n_x, this.n_x]);
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const A = math.resize(math.diag(Array(this.n_x).fill(-1 / (1 + central)), -1), [this.n_x, this.n_x]);
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const D = math.add(I, A);
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D[0] = Array(this.n_x).fill(0); // set by BCs elsewhere
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D[this.n_x - 1] = Array(this.n_x).fill(0);
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return D;
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}
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}
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/**
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* Create central finite difference second derivative operator.
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* @returns {Array} - Second derivative operator matrix.
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*/
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_makeD2operator() { // create the central second derivative operator
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const I = math.diag(Array(this.n_x).fill(-2), 0);
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const A = math.resize(math.diag(Array(this.n_x).fill(1), 1), [this.n_x, this.n_x]);
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const B = math.resize(math.diag(Array(this.n_x).fill(1), -1), [this.n_x, this.n_x]);
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const D2 = math.add(I, A, B);
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D2[0] = Array(this.n_x).fill(0); // set by BCs elsewhere
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D2[this.n_x - 1] = Array(this.n_x).fill(0);
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return D2;
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}
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}
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module.exports = { Reactor_CSTR, Reactor_PFR };
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// DEBUG
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// 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
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// 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];
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// const Reactor = new Reactor_PFR(200, 10, 10, 1, 100, initial_state);
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// Reactor.Cs_in[0] = [0.0, 30., 100., 16., 0., 0., 5., 25., 75., 30., 0., 0., 125.];
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// Reactor.Fs[0] = 10;
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// Reactor.D = 0.01;
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// let N = 0;
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// while (N < 5000) {
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// console.log(Reactor.tick(0.001));
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// N += 1;
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// }
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