Using chemical kinetic modeling and
statistical analysis, we investigate
the possibility of correlating key chemical “markers”typically
small moleculesformed during very lean (ϕ ∼ 0.001)
oxidation experiments with near-stoichiometric (ϕ ∼ 1)
fuel ignition properties. One goal of this work is to evaluate the
feasibility of designing a fuel-screening platform, based on small
laboratory reactors that operate at low temperatures and use minimal
fuel volume. Buras et al. [Combust. Flame
2020,
216, 472–484] have shown that convolutional
neural net (CNN) fitting can be used to correlate first-stage ignition
delay times (IDTs) with OH/HO2 measurements during very
lean oxidation in low-T flow reactors with better
than factor-of-2 accuracy. In this work, we test the limits of applying
this correlation-based approach to predict the low-temperature heat
release (LTHR) and total IDT, including the sensitivity of total IDT
to the equivalence ratio, ϕ. We demonstrate that first-stage
IDT can be reliably correlated with very lean oxidation measurements
using compressed sensing (CS), which is simpler to implement than
CNN fitting. LTHR can also be predicted via CS analysis, although
the correlation quality is somewhat lower than for first-stage IDT.
In contrast, the accuracy of total IDT prediction at ϕ = 1 is
significantly lower (within a factor of 4 or worse). These results
can be rationalized by the fact that the first-stage IDT and LTHR
are primarily determined by low-temperature chemistry, whereas total
IDT depends on low-, intermediate-, and high-temperature chemistry.
Oxidation reactions are most important at low temperatures, and therefore,
measurements of universal molecular markers of oxidation do not capture
the full chemical complexity required to accurately predict the total
IDT even at a single equivalence ratio. As a result, we find that
ϕ-sensitivity of ignition delay cannot be predicted at all using
solely correlation with lean low-T chemical speciation
measurements.