Quick Start¶

Single-ramp simulation¶

The simplest experiment is a linear temperature ramp. This example uses Cantera’s built-in GRI-Mech 3.0 mechanism with ethane as a stand-in for a condensed-phase polymer.

from ta import (
    TASimulator,
    compute_tga, compute_dtg, compute_dta, compute_ms,
)
from ta.plotter import plot_ta_figure

# 1. Configure and run the simulation
sim = TASimulator(
    mechanism="gri30.yaml",
    sample_composition="C2H6:1",
    condensed_species=["C2H6"],
    T_initial_C=50.0,
    T_final_C=600.0,
    heating_rate_C_per_min=5.0,
)
result = sim.run()

# 2. Compute signals
tga = compute_tga(result)
dtg = compute_dtg(tga, result.time_s)
dta = compute_dta(result)
ms  = compute_ms(result, top_n=5)

# 3. Plot
fig, axes = plot_ta_figure(result.furnace_temperature_C, tga, dtg, dta, ms)
fig.savefig("ta_result.png", dpi=150)

Key parameters¶

Parameter	Default	Description
`mechanism`	`"gri30.yaml"`	Cantera YAML mechanism file
`sample_composition`	`"CH4:1"`	Initial composition (string or dict)
`sample_mass_mg`	`10.0`	Sample mass [mg] – sets reactor volume
`bath_gas`	`"AR"`	Inert carrier gas species
`T_initial_C`	`50.0`	Start temperature [deg C]
`T_final_C`	`600.0`	End temperature [deg C]
`heating_rate_C_per_min`	`5.0`	Heating rate [deg C / min]
`condensed_species`	auto	Species tracked for TGA mass loss
`dt`	`1.0`	Recording interval [s]
`wall_area`	`1e-4`	Furnace-sample wall area [m^2]
`htc`	`100.0`	Wall heat-transfer coefficient [W/m^2/K]

Understanding the output¶

result is a SimulationResult dataclass containing:

furnace_temperature_C / reactor_temperature_C – the prescribed furnace temperature and the actual sample temperature (which lags due to finite wall heat transfer).
mass_fractions / mole_fractions – per-species dictionaries of time-series arrays.
wall_heat_flux – heat transfer rate [W] through the wall (positive means heat flowing into the sample).

Signal definitions¶

Signal	Formula	Units
TGA	\(\sum Y_\text{condensed}(t) \times 100\)	%
DTG	\(\mathrm{d}(\text{TGA}) / \mathrm{d}t\)	%/min
DTA	\(\dot{Q}_\text{wall} / m_\text{condensed}\)	W/kg
MS	Mole fractions of volatile species	–

Using a dict for composition¶

sim = TASimulator(
    mechanism="gri30.yaml",
    sample_composition={"C2H6": 0.7, "CH4": 0.3},
    condensed_species=["C2H6", "CH4"],
)