flowtube.CoatedWallReactor

class flowtube.CoatedWallReactor(FT_ID, FT_length, injector_ID, injector_OD, reactant_gas, carrier_gas, reactant_MR, insert_ID=0, insert_length=0)[source]
Parameters:

  • FT_ID (float)

  • FT_length (float)

  • injector_ID (float)

  • injector_OD (float)

  • reactant_gas (str)

  • carrier_gas (str)

  • reactant_MR (float)

  • insert_ID (float)

  • insert_length (float)

__init__(FT_ID, FT_length, injector_ID, injector_OD, reactant_gas, carrier_gas, reactant_MR, insert_ID=0, insert_length=0)[source]

Handles calculations relevant to flow rate, flow diagnostics, transport, and uptake for a coated wall reactor. By default assumes no insert and a fully coated flow tube. To calculate terms for a fully-coated cylindrical insert or for a partially coated flow tube, simply pass values for the insert length and ID.

Parameters:

  • FT_ID (float) – Inner diameter (cm) of flow tube.

  • FT_length (float) – Length (cm) of flow tube.

  • injector_ID (float) – Inner diameter (cm) of reactant injector.

  • injector_OD (float) – Outer diameter (cm) of reactant injector.

  • reactant_gas (str) – Molecular formula of reactant gas (supported Ar, He, Air, Br2, Cl2, HBr, HCl, HI, H2O, I2, NO, N2, and O2).

  • carrier_gas (str) – Molecular formula of carrier gas (supported: Ar, He, N2, O2).

  • reactant_MR (float) – Reactant mixing ratio (mol mol-1).

  • insert_ID (float, optional) – Inner diameter (cm) of insert.

  • insert_length (float, optional) – Length (cm) of insert.

Returns:

None

Return type:

None

Methods

__init__(FT_ID, FT_length, injector_ID, ...)

Handles calculations relevant to flow rate, flow diagnostics, transport, and uptake for a coated wall reactor.

calculate_gamma(concentrations, exposure, ...)

Fits the observed loss to the boat to a first order kinetic model to extract the uptake coefficient.

carrier_flow([radial_delta_T, ...])

Performs and displays carrier gas transport calculations.

flows(reactant_FR, reactant_carrier_FR, ...)

Calculates Flow Tube flows.

initialize(reactant_FR, reactant_carrier_FR, ...)

Sets experimental conditions and calls calculation functions for numerous flow and diffusion parameters.

reactant_diffusion([...])

Performs and displays reactant diffusion calculations.

reactant_uptake(hypothetical_gamma[, ...])

Calculates reactant uptake to coated wall or insert and loss to flow tube walls.
__init__(FT_ID, FT_length, injector_ID, injector_OD, reactant_gas, carrier_gas, reactant_MR, insert_ID=0, insert_length=0)[source]

Handles calculations relevant to flow rate, flow diagnostics, transport, and uptake for a coated wall reactor. By default assumes no insert and a fully coated flow tube. To calculate terms for a fully-coated cylindrical insert or for a partially coated flow tube, simply pass values for the insert length and ID.

Parameters:

  • FT_ID (float) – Inner diameter (cm) of flow tube.

  • FT_length (float) – Length (cm) of flow tube.

  • injector_ID (float) – Inner diameter (cm) of reactant injector.

  • injector_OD (float) – Outer diameter (cm) of reactant injector.

  • reactant_gas (str) – Molecular formula of reactant gas (supported Ar, He, Air, Br2, Cl2, HBr, HCl, HI, H2O, I2, NO, N2, and O2).

  • carrier_gas (str) – Molecular formula of carrier gas (supported: Ar, He, N2, O2).

  • reactant_MR (float) – Reactant mixing ratio (mol mol-1).

  • insert_ID (float, optional) – Inner diameter (cm) of insert.

  • insert_length (float, optional) – Length (cm) of insert.

Returns:

None

Return type:

None

initialize(reactant_FR, reactant_carrier_FR, carrier_FR, P, P_units, T, reactant_diffusion_rate=nan, radial_delta_T=1, axial_delta_T=1, disp=True)[source]

Sets experimental conditions and calls calculation functions for numerous flow and diffusion parameters.

Parameters:

  • reactant_FR (float) – Reactant flow rate (sccm).

  • reactant_carrier_FR (float) – Carrier flow rate (sccm) used to dilute the reactant.

  • carrier_FR (float) – Carrier flow rate (sccm) typically injected near the start of the flow tube.

  • P (float) – Pressure.

  • P_units (str) – Pressure units.

  • T (float) – Temperature (C).

  • reactant_diffusion_rate (float) – Reactant diffusion rate (cm2 s-1).

  • radial_delta_T (float) – Radial temperature gradient (K) (default = 1 K).

  • axial_delta_T (float) – Axial temperature gradient (K) (default = 1 K).

  • disp (bool) – Display calculated calculated values.

Return type:

None

Returns:

None

flows(reactant_FR, reactant_carrier_FR, carrier_FR, disp=True)[source]

Calculates Flow Tube flows.

Parameters:

  • reactant_FR (float) – Reactant flow rate (sccm).

  • reactant_carrier_FR (float) – Carrier flow rate (sccm) used to dilute the reactant.

  • carrier_FR (float) – Carrier flow rate (sccm) typically injected near the start of the flow tube.

  • disp (bool) – Display calculated calculated values.

Return type:

None

Returns:

None

carrier_flow(radial_delta_T=1, axial_delta_T=1, disp=True)[source]

Performs and displays carrier gas transport calculations.

Parameters:

  • delta_T_radial (float) – Radial temperature gradient (K).

  • delta_T_axial (float) – Axial temperature gradient (K).

  • disp (bool) – Display calculated values.

  • radial_delta_T (float)

  • axial_delta_T (float)

Returns:

None

reactant_diffusion(reactant_diffusion_rate=nan, disp=True)[source]

Performs and displays reactant diffusion calculations.

Parameters:

  • reactant_diffusion_rate (float) – Reactant diffusion rate (cm2 s-1).

  • disp (bool) – Display calculated calculated values.

Return type:

None

Returns:

None

reactant_uptake(hypothetical_gamma, gamma_wall=5e-06, disp=True)[source]

Calculates reactant uptake to coated wall or insert and loss to flow tube walls.

Parameters:

  • hypothetical_gamma (float or numpy.ndarray) – Hypothetical uptake coefficient to calculate diffusion correction factor.

  • gamma_wall (float) – Wall uptake coefficient (default: 5e-6 for halocarbon wax coating - Ivanov et al., J. Mass Spectrom., 2021).

  • disp (bool) – Display calculated values.

Return type:

None

Returns:

None.

calculate_gamma(concentrations, exposure, exposure_units)[source]

Fits the observed loss to the boat to a first order kinetic model to extract the uptake coefficient.

Parameters:

  • concentrations (numpy.ndarray) – Reactant concentrations (arbitrary units).

  • exposure (numpy.ndarray) – Reactant exposure (s or cm).

  • exposure_units (str) – Units of exposure (s or cm).

Returns:

k, first order loss rate (s-1). float: r_value, correlation coefficient of the fit. float: gamma, uptake coefficient. tuple[float, float]: 95% confidence interval for gamma

Return type:

float