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Refactor dispersion and boundary condition handling in Reactor_PFR

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p.vanderwilt
2025-06-27 16:56:37 +02:00
parent 9f13229785
commit bb74fc86c2
1 changed files with 27 additions and 22 deletions
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53
dependencies/reactor_class.js vendored
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@@ -103,7 +103,7 @@ class Reactor_PFR {
this.timeStep = 1/(24*60*15); // time step [d]
this.speedUpFactor = 60;
this.D_op = this.makeDoperator();
this.D_op = this.makeDoperator(false);
this.D2_op = this.makeD2operator();
}
@@ -111,6 +111,8 @@ class Reactor_PFR {
let index_in = input.payload.inlet;
this.Fs[index_in] = input.payload.F;
this.Cs_in[index_in] = input.payload.C;
// console.log("Pe " + this.d_x*math.sum(this.Fs)/(this.D*this.A));
// console.log("Co " + math.sum(this.Fs)*this.timeStep/(this.A*this.d_x));
}
set setOTR(input) { // setter for OTR (WIP) [g O2 d-1]
@@ -150,7 +152,6 @@ class Reactor_PFR {
const dispersion = math.multiply(this.D / (this.d_x*this.d_x), this.D2_op, this.state);
const advection = math.multiply(-1*math.sum(this.Fs)/(this.A*this.d_x), this.D_op, this.state);
const reaction = this.state.map((state_slice) => this.asm.compute_dC(state_slice));
reaction[0] = Array(13).fill(0.0);
const transfer = Array.from(Array(this.n_x), () => new Array(13).fill(0.0));
if (isNaN(this.kla)) { // calculate OTR if kla is not NaN, otherwise use externally calculated OTR
@@ -159,41 +160,45 @@ class Reactor_PFR {
transfer.forEach((x, i) => { x[0] = this.calcOTR(this.state[i][0]); });
}
transfer[0][0] = 0;
const dC_total = math.multiply(math.add(dispersion, advection, reaction, transfer), time_step);
const new_state = math.add(this.state, dC_total);
// apply boundary conditions
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_C_in = math.multiply(1/math.sum(this.Fs), [this.Fs], this.Cs_in)[0];
const BC_gradient = Array(this.n_x).fill(0.0);
BC_gradient[0] = -1;
BC_gradient[1] = 1;
const BC_dispersion = math.multiply(this.D * this.A / (math.sum(this.Fs)*this.d_x), [BC_gradient], this.state)[0];
this.state[0] = math.add(BC_C_in, BC_dispersion);
console.log(BC_dispersion);
const BC_dispersion = math.multiply(this.D * this.A / (math.sum(this.Fs)*this.d_x), [BC_gradient], new_state)[0];
new_state[0] = math.add(BC_C_in, BC_dispersion).map(val => val < 0 ? 0 : val);
console.log(new_state[0])
} else { // Neumann BC (no flux)
new_state[0] = new_state[1];
}
// Neumann BC (no flux)
new_state[this.n_x-1] = new_state[this.n_x-2]
this.state = new_state.map(row => row.map(val => val < 0 ? 0 : val)); // apply the new state
return new_state;
}
const dC_total = math.multiply(math.add(dispersion, advection, reaction, transfer), time_step);
// clip value element-wise to each subarray to avoid negative concentrations
this.state = math.add(this.state, dC_total).map(row => row.map(val => val < 0 ? 0 : val));
return this.state;
}
makeDoperator() { // create the upwind scheme gradient operator
const I = math.diag(Array(this.n_x).fill(1), 0);
makeDoperator(central=false) { // create the upwind scheme gradient operator
const I = math.resize(math.diag(Array(this.n_x).fill(1), central), [this.n_x, this.n_x]);
const A = math.resize(math.diag(Array(this.n_x).fill(-1), -1), [this.n_x, this.n_x]);
I[0][0] = 0;
I[0][1] = -1;
return math.add(I, A);
const D = math.add(I, A);
D[0] = Array(this.n_x).fill(0); // set by BCs elsewhere
D[this.n_x-1] = Array(this.n_x).fill(0);
return D;
}
makeD2operator() { // create the central second derivative operator
const I = math.diag(Array(this.n_x).fill(-2), 0);
const A = math.resize(math.diag(Array(this.n_x).fill(1), 1), [this.n_x, this.n_x]);
const B = math.resize(math.diag(Array(this.n_x).fill(1), -1), [this.n_x, this.n_x]);
I[0][0] = 0;
I[0][1] = -1;
I[0][0] = -1; // Dichelet boundary condition at outlet
return math.add(I, A, B);
const D2 = math.add(I, A, B);
D2[0] = Array(this.n_x).fill(0); // set by BCs elsewhere
D2[this.n_x-1] = Array(this.n_x).fill(0);
return D2;
}
}
@@ -211,4 +216,4 @@ class Reactor_PFR {
// N += 1;
// }
module.exports = {Reactor_CSTR, Reactor_PFR};
module.exports = { Reactor_CSTR, Reactor_PFR };