diff --git a/src/reactor_class.js b/src/reactor_class.js index dd5daf7..d12e158 100644 --- a/src/reactor_class.js +++ b/src/reactor_class.js @@ -10,6 +10,7 @@ const math = create(all, config); const S_O_INDEX = 0; const NUM_SPECIES = 13; +const DEBUG = false; class Reactor { /** @@ -129,11 +130,12 @@ class Reactor_CSTR extends Reactor { const transfer = Array(NUM_SPECIES).fill(0.0); transfer[S_O_INDEX] = isNaN(this.kla) ? this.OTR : this._calcOTR(this.state[S_O_INDEX]); // 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); - assertNoNaN(dC_total, "change in state"); - + 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 - assertNoNaN(this.state, "new state"); + if(DEBUG){ + assertNoNaN(dC_total, "change in state"); + assertNoNaN(this.state, "new state"); + } return this.state; } } @@ -194,8 +196,9 @@ 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) - const BC_dispersion = math.multiply((1 - (1 + 4*this.volume/math.sum(this.Fs)/Pe)^0.5) / Pe, [BC_gradient], state)[0]; + 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]; state[0] = math.add(BC_C_in, BC_dispersion).map(val => val < 0 ? 0 : val); } else { // Neumann BC (no flux) state[0] = state[1]; @@ -215,10 +218,6 @@ class Reactor_PFR extends Reactor { const reaction = this.state.map((state_slice) => this.asm.compute_dC(state_slice)); const transfer = Array.from(Array(this.n_x), () => new Array(NUM_SPECIES).fill(0)); - assertNoNaN(dispersion, "dispersion"); - assertNoNaN(advection, "advection"); - assertNoNaN(reaction, "reaction"); - if (isNaN(this.kla)) { // calculate OTR if kla is not NaN, otherwise use externally calculated OTR transfer.forEach((x) => { x[S_O_INDEX] = this.OTR; }); } else { @@ -226,13 +225,17 @@ class Reactor_PFR extends Reactor { } const dC_total = math.multiply(math.add(dispersion, advection, reaction, transfer), time_step); - assertNoNaN(dC_total, "change in state"); const stateNew = math.add(this.state, dC_total); - assertNoNaN(stateNew, "new state"); - this._applyBoundaryConditions(stateNew); - assertNoNaN(stateNew, "new state post BC"); + + 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;