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Merge pull request 'Added temperature-dependent rate calculation to ASM3 model' (#12) from experimental into main

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Reviewed-on: p.vanderwilt/asm3#12
This commit is contained in:
p.vanderwilt
2025-07-08 10:15:09 +00:00
parent c89d5b0024 c1e331b5f0
commit 6bdfa07d92
4 changed files with 87 additions and 25 deletions
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12
advanced-reactor.html
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@@ -8,6 +8,7 @@
volume: { value: 0., required: true },
length: { value: 0.},
resolution_L: { value: 0.},
alpha: {value: 0},
n_inlets: { value: 1, required: true},
kla: { value: null },
S_O_init: { value: 0., required: true },
@@ -75,6 +76,10 @@
$(".PFR").show();
}
});
$("#node-input-alpha").typedInput({
type:"num",
types:["num"]
})
// Set initial visibility on dialog open
const initialType = $("#node-input-reactor_type").typedInput("value");
if (initialType === "CSTR") {
@@ -118,6 +123,13 @@
<label for="node-input-resolution_L"><i class="fa fa-tag"></i> Resolution</label>
<input type="text" id="node-input-resolution_L" placeholder="#">
</div>
<div class="PFR">
<p> Inlet boundary condition parameter &alpha; (&alpha; = 0: Danckwerts BC / &alpha; = 1: Dirichlet BC) </p>
<div class="form-row">
<label for="node-input-alpha"><i class="fa fa-tag"></i>Adjustable parameter BC</label>
<input type="text" id="node-input-alpha">
</div>
</div>
<div class="form-row">
<label for="node-input-n_inlets"><i class="fa fa-tag"></i> Number of inlets</label>
<input type="text" id="node-input-n_inlets" placeholder="#">

1
src/nodeClass.js
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@@ -70,6 +70,7 @@ class nodeClass {
volume: parseFloat(uiConfig.volume),
length: parseFloat(uiConfig.length),
resolution_L: parseInt(uiConfig.resolution_L),
alpha: parseFloat(uiConfig.alpha),
n_inlets: parseInt(uiConfig.n_inlets),
kla: parseFloat(uiConfig.kla),
initialState: [

88
src/reaction_modules/asm3_class.js
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@@ -69,6 +69,28 @@ class ASM3 {
i_cNH: 1/14, // charge per S_NH [mole H+ g-1 NH3-N]
i_cNO: -1/14 // charge per S_NO [mole H+ g-1 NO3-N]
};
/**
* Temperature theta parameters for ASM3.
* These parameters are used to adjust reaction rates based on temperature.
* @property {Object} temp_params - Temperature theta parameters
*/
this.temp_params = {
// Hydrolysis
theta_H: this._compute_theta(2, 3, 10, 20),
// Heterotrophs
theta_STO: this._compute_theta(2.5, 5, 10, 20),
theta_mu_H: this._compute_theta(1, 2, 10, 20),
theta_b_H_O: this._compute_theta(0.1, 0.2, 10, 20),
theta_b_H_NO: this._compute_theta(0.05, 0.1, 10, 20),
theta_b_STO_O: this._compute_theta(0.1, 0.2, 10, 20),
theta_b_STO_NO: this._compute_theta(0.05, 0.1, 10, 20),
// Autotrophs
theta_mu_A: this._compute_theta(0.35, 1, 10, 20),
theta_b_A_O: this._compute_theta(0.05, 0.15, 10, 20),
theta_b_A_NO: this._compute_theta(0.02, 0.05, 10, 20)
};
this.stoi_matrix = this._initialise_stoi_matrix();
}
@@ -103,7 +125,7 @@ class ASM3 {
* @param {number} K - Half-saturation constant for the reaction species.
* @returns {number} - Monod equation rate value for the given concentration and half-saturation constant.
*/
_monod(c, K){
_monod(c, K) {
return c / (K + c);
}
@@ -113,50 +135,76 @@ class ASM3 {
* @param {number} K - Half-saturation constant for the reaction species.
* @returns {number} - Inverse Monod equation rate value for the given concentration and half-saturation constant.
*/
_inv_monod(c, K){
_inv_monod(c, K) {
return K / (K + c);
}
/**
* Computes the reaction rates for each process reaction based on the current state.
* Adjust the rate parameter for temperature T using simplied Arrhenius equation based on rate constant at 20 degrees Celsius and theta parameter.
* @param {number} k - Rate constant at 20 degrees Celcius.
* @param {number} theta - Theta parameter.
* @param {number} T - Temperature in Celcius.
* @returns {number} - Adjusted rate parameter at temperature T based on the Arrhenius equation.
*/
_arrhenius(k, theta, T) {
return k * Math.exp(theta*(T-20));
}
/**
* Computes the temperature theta parameter based on two rate constants and their corresponding temperatures.
* @param {number} k1 - Rate constant at temperature T1.
* @param {number} k2 - Rate constant at temperature T2.
* @param {number} T1 - Temperature T1 in Celcius.
* @param {number} T2 - Temperature T2 in Celcius.
* @returns {number} - Theta parameter.
*/
_compute_theta(k1, k2, T1, T2) {
return Math.log(k1/k2)/(T1-T2);
}
/**
* Computes the reaction rates for each process reaction based on the current state and temperature.
* @param {Array} state - State vector containing concentrations of reaction species.
* @param {number} [T=20] - Temperature in degrees Celsius (default is 20).
* @returns {Array} - Reaction rates for each process reaction.
*/
compute_rates(state) {
compute_rates(state, T = 20) {
// 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
const rates = Array(12);
const [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] = state;
const { k_H, K_X, k_STO, nu_NO, K_O, K_NO, K_S, K_STO, mu_H_max, K_NH, K_HCO, b_H_O, b_H_NO, b_STO_O, b_STO_NO, mu_A_max, K_A_NH, K_A_O, K_A_HCO, b_A_O, b_A_NO } = this.kin_params;
const { theta_H, theta_STO, theta_mu_H, theta_b_H_O, theta_b_H_NO, theta_b_STO_O, theta_b_STO_NO, theta_mu_A, theta_b_A_O, theta_b_A_NO } = this.temp_params;
// Hydrolysis
rates[0] = X_H == 0 ? 0 : k_H * this._monod(X_S / X_H, K_X) * X_H;
rates[0] = X_H == 0 ? 0 : this._arrhenius(k_H, theta_H, T) * this._monod(X_S / X_H, K_X) * X_H;
// Heterotrophs
rates[1] = k_STO * this._monod(S_O, K_O) * this._monod(S_S, K_S) * X_H;
rates[2] = k_STO * nu_NO * this._inv_monod(S_O, K_O) * this._monod(S_NO, K_NO) * this._monod(S_S, K_S) * X_H;
rates[3] = X_H == 0 ? 0 : mu_H_max * this._monod(S_O, K_O) * this._monod(S_NH, K_NH) * this._monod(S_HCO, K_HCO) * this._monod(X_STO/X_H, K_STO) * X_H;
rates[4] = X_H == 0 ? 0 : mu_H_max * nu_NO * this._inv_monod(S_O, K_O) * this._monod(S_NO, K_NO) * this._monod(S_NH, K_NH) * this._monod(S_HCO, K_HCO) * this._monod(X_STO/X_H, K_STO) * X_H;
rates[5] = b_H_O * this._monod(S_O, K_O) * X_H;
rates[6] = b_H_NO * this._inv_monod(S_O, K_O) * this._monod(S_NO, K_NO) * X_H;
rates[7] = b_STO_O * this._monod(S_O, K_O) * X_H;
rates[8] = b_STO_NO * this._inv_monod(S_O, K_O) * this._monod(S_NO, K_NO) * X_STO;
rates[1] = this._arrhenius(k_STO, theta_STO, T) * this._monod(S_O, K_O) * this._monod(S_S, K_S) * X_H;
rates[2] = this._arrhenius(k_STO, theta_STO, T) * nu_NO * this._inv_monod(S_O, K_O) * this._monod(S_NO, K_NO) * this._monod(S_S, K_S) * X_H;
rates[3] = X_H == 0 ? 0 : this._arrhenius(mu_H_max, theta_mu_H, T) * this._monod(S_O, K_O) * this._monod(S_NH, K_NH) * this._monod(S_HCO, K_HCO) * this._monod(X_STO/X_H, K_STO) * X_H;
rates[4] = X_H == 0 ? 0 : this._arrhenius(mu_H_max, theta_mu_H, T) * nu_NO * this._inv_monod(S_O, K_O) * this._monod(S_NO, K_NO) * this._monod(S_NH, K_NH) * this._monod(S_HCO, K_HCO) * this._monod(X_STO/X_H, K_STO) * X_H;
rates[5] = this._arrhenius(b_H_O, theta_b_H_O, T) * this._monod(S_O, K_O) * X_H;
rates[6] = this._arrhenius(b_H_NO, theta_b_H_NO, T) * this._inv_monod(S_O, K_O) * this._monod(S_NO, K_NO) * X_H;
rates[7] = this._arrhenius(b_STO_O, theta_b_STO_O, T) * this._monod(S_O, K_O) * X_H;
rates[8] = this._arrhenius(b_STO_NO, theta_b_STO_NO, T) * this._inv_monod(S_O, K_O) * this._monod(S_NO, K_NO) * X_STO;
// Autotrophs
rates[9] = mu_A_max * this._monod(S_O, K_A_O) * this._monod(S_NH, K_A_NH) * this._monod(S_HCO, K_A_HCO) * X_A;
rates[10] = b_A_O * this._monod(S_O, K_O) * X_A;
rates[11] = b_A_NO * this._inv_monod(S_O, K_A_O) * this._monod(S_NO, K_NO) * X_A;
rates[9] = this._arrhenius(mu_A_max, theta_mu_A, T) * this._monod(S_O, K_A_O) * this._monod(S_NH, K_A_NH) * this._monod(S_HCO, K_A_HCO) * X_A;
rates[10] = this._arrhenius(b_A_O, theta_b_A_O, T) * this._monod(S_O, K_O) * X_A;
rates[11] = this._arrhenius(b_A_NO, theta_b_A_NO, T) * this._inv_monod(S_O, K_A_O) * this._monod(S_NO, K_NO) * X_A;
return rates;
}
/**
* Computes the change in concentrations of reaction species based on the current state.
* Computes the change in concentrations of reaction species based on the current state and temperature.
* @param {Array} state - State vector containing concentrations of reaction species.
* @param {number} [T=20] - Temperature in degrees Celsius (default is 20).
* @returns {Array} - Change in reaction species concentrations.
*/
compute_dC(state) { // compute changes in concentrations
compute_dC(state, T = 20) { // compute changes in concentrations
// 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
return math.multiply(this.stoi_matrix, this.compute_rates(state));
return math.multiply(this.stoi_matrix, this.compute_rates(state, T));
}
}

11
src/specificClass.js
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@@ -10,7 +10,7 @@ const math = create(all, config);
const S_O_INDEX = 0;
const NUM_SPECIES = 13;
const DEBUG = false;
const DEBUG = true;
class Reactor {
/**
@@ -30,7 +30,7 @@ class Reactor {
this.currentTime = Date.now(); // milliseconds since epoch [ms]
this.timeStep = 1 / (24*60*15); // time step [d]
this.speedUpFactor = 60; // speed up factor for simulation, 60 means 1 minute per simulated second
this.speedUpFactor = 1; // speed up factor for simulation, 60 means 1 minute per simulated second
}
/**
@@ -149,6 +149,8 @@ class Reactor_PFR extends Reactor {
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())
// console.log("Initial State: ")
@@ -178,6 +180,7 @@ class Reactor_PFR extends Reactor {
set setInfluent(input) {
super.setInfluent = input;
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 " + this.d_x*math.sum(this.Fs)/(this.D*this.A));
console.log("Co ad " + math.sum(this.Fs)*this.timeStep/(this.A*this.d_x));
@@ -205,9 +208,7 @@ class Reactor_PFR extends Reactor {
const BC_gradient = Array(this.n_x).fill(0);
BC_gradient[0] = -1;
BC_gradient[1] = 1;
let Pe = this.length * math.sum(this.Fs) / (this.D * this.A);
let residence_time = this.volume/math.sum(this.Fs);
const BC_dispersion = math.multiply((1 - (1 + 4*residence_time/Pe)^0.5) / (Pe*this.d_x), [BC_gradient], state)[0];
const BC_dispersion = math.multiply((1 - this.alpha) * this.D*this.A / (math.sum(this.Fs) * this.d_x), [BC_gradient], state)[0];
state[0] = math.add(BC_C_in, BC_dispersion).map(val => val < 0 ? 0 : val);
} else { // Neumann BC (no flux)
state[0] = state[1];