diff --git a/t3/utils/flux.py b/t3/utils/flux.py index 06c996a7..eb28a422 100644 --- a/t3/utils/flux.py +++ b/t3/utils/flux.py @@ -309,17 +309,40 @@ def set_batch_p(gas: ct.Solution, return network, reactor +def closest_bigger_number(array: List[float], + target: float, + ) -> Tuple[Optional[float], Optional[int]]: + """ + Find the min number in an array that is greater than the target number. + + Args: + array (List[float]): List of numbers to search through. + target (float): The target number. + Returns: + Tuple[num[float], i[int]]: A tuple containing the min bigger number (num) and its index (i) in the original + array. If no number greater than the target is found, both elements in the tuple will be None. + """ + candidates = [(num, i) for i, num in enumerate(array) if num > target] + if candidates: + num, i = min(candidates, key=lambda x: x[0]) + return num, i + else: + return None, None + + def run_jsr(gas: ct.Solution, times: List[float], composition: Dict[str, float], T: float, P: float, - V: Optional[float] = None, + V: float = 100, a_tol: float = 1e-16, r_tol: float = 1e-10, + tau_tolerance: float = 0.005, ) -> Dict[float, dict]: """ Run a JSR reactor with constant pressure, constant temperature, and constant volume. + This will address stiff equations in which small time steps are required. Args: gas (ct.Solution): The cantera Solution object. @@ -330,22 +353,31 @@ def run_jsr(gas: ct.Solution, V (float, optional): The reactor volume in cm^3. a_tol (float, optional): The absolute tolerance for the simulation. r_tol (float, optional): The relative tolerance for the simulation. + tau_tolerance (float, optional): Cantera will solve JSR equations with step() + till tau * tolerance time, after that, it will + solve them by advance(t_i). Returns: dict: The T, P, X, and ROP profiles (values) at a specific time. """ - V = V or 100 + num_steps = 500 profiles = dict() stoichiometry = get_rxn_stoichiometry(gas) for tau in times: - network, reactor = set_jsr(gas=gas, time=tau, composition=composition, T=T, P=P, V=V, a_tol=a_tol, r_tol=r_tol) t = 0 - while t < tau: + dt = tau / num_steps + time_steps_array = np.arange(t, tau + dt, dt) # the last number is tau + network, reactor = set_jsr(gas=gas, time=tau, composition=composition, T=T, P=P, V=V, a_tol=a_tol, r_tol=r_tol) + while t <= tau * tau_tolerance: + network.step() + t = network.time + t = network.time + t, t_step_index = closest_bigger_number(time_steps_array, t) + while t_step_index < len(time_steps_array) - 1: # till t =tau rops = {spc.name: dict() for spc in gas.species()} - t = network.step() - if t > tau: - network.advance(tau) - t = tau + network.advance(t) + t_step_index += 1 + t = time_steps_array[t_step_index] cantera_reaction_rops = gas.net_rates_of_progress for spc in gas.species(): for i, rxn in enumerate(gas.reactions()):