diff --git a/dependencies/reactor_class.js b/dependencies/reactor_class.js index aa7f9dd..bb5a96c 100644 --- a/dependencies/reactor_class.js +++ b/dependencies/reactor_class.js @@ -137,14 +137,11 @@ class Reactor_PFR { } tick_fe(time_step) { // tick reactor state using forward Euler method - if (math.sum(this.Fs) > 0) { - this.state[0] = math.multiply(math.divide([this.Fs], this.A), this.Cs_in)[0] // Dichelet boundary condition - } - const dispersion = math.multiply(this.D / (this.d_x*this.d_x), this.D2_op, this.state); const advection = math.multiply(math.sum(this.Fs)/(this.A*this.d_x), this.D_op, this.state); const reaction = this.state.map(this.asm.compute_dC); - const transfer = Array.from(Array(this.n_x), () => new Array(13).fill(0.0)) + 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 transfer.forEach((x) => { x[0] = this.OTR; }); @@ -152,6 +149,15 @@ class Reactor_PFR { transfer.forEach((x, i) => { x[0] = this.calcOTR(this.state[i][0]); }); } + if (math.sum(this.Fs) > 0) { // Danckwerts BC + const BC_influx = math.multiply(math.divide([this.Fs], this.A), 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); + this.state[0] = math.add(BC_influx, BC_dispersion); + } + const dC_total = math.multiply(math.add(dispersion, advection, reaction, transfer), time_step); this.state = math.abs(math.add(this.state, dC_total)); // make sure that concentrations do not go negative @@ -161,6 +167,8 @@ class Reactor_PFR { makeDoperator() { // create the upwind scheme gradient operator const I = math.identity(this.n_x); const A = math.diag(Array(this.n_x).fill(-1), 1).resize([this.n_x, this.n_x]); + I[0, 0] = 0; + I[0, 1] = 0; I[this.n_x-1, this.n_x-1] = 0; // Neumann boundary condition at x=L return math.add(I, A); } @@ -169,7 +177,8 @@ class Reactor_PFR { const I = math.diag(Array(this.n_x).fill(2), 0); const A = math.diag(Array(this.n_x).fill(-1), 1).resize([this.n_x, this.n_x]); const B = math.diag(Array(this.n_x).fill(-1), -1).resize([this.n_x, this.n_x]); - I[0, 0] = 1; + I[0, 0] = 0; + I[0, 1] = 0; return math.add(I, A, B); } }