Absolute photoionization cross sections of furanic fuels: 2‐ethylfuran, 2‐acetylfuran and furfural

Abstract

Absolute photoionization cross sections of the molecules 2-ethylfuran, 2-acetylfuran and furfural, including partial ionization cross sections for the dissociative ionized fragments, are measured for the first time. These measurements are important because they allow fuel quantification via photoionization mass spectrometry and the development of quantitative kinetic modeling for the complex combustion of potential fuels. The experiments are carried out using synchrotron photoionization mass spectrometry with an orthogonal time-of-flight spectrometer used for mass analysis at the Advanced Light Source of Lawrence Berkeley National Laboratory. The CBS-QB3 calculations of adiabatic ionization energies and appearance energies agree well with the experimental results. Several bond dissociation energies are also derived and presented.

Absolute photoionization cross sections of two cyclic ketones: cyclopentanone and cyclohexanone

“…Experiments were performed using the third‐generation synchrotron Advanced Light Source (ALS) of the Ernest Orlando Lawrence Berkeley National Laboratory in Berkeley, CA. Only a brief overview of the experimental setup is given here, but a more detailed description of the design and implementation can be found elsewhere . Helium gas, calibration mixture gas and the molecules under investigation are introduced into the reactor using calibrated mass flow controllers.…”

The electron-furfural scattering dynamics for 63 energetically open electronic states

“…6,7 This structural similarity also produces comparable features in their ground and excited state electronic structures (extensive discussion of the electronic structures of furan and furfural is available 4,5,[28][29][30] ), so that a comparison between their complementary cross sections might be feasible. In this case, the band I electronicstates in furfural 4,7 might correspond to the excitation of the 3 B 2 electronic-state in furan.…”

Integral elastic, electronic-state, ionization, and total cross sections for electron scattering with furfural

“…6,7 This structural similarity also produces comparable features in their ground and excited state electronic structures (extensive discussion of the electronic structures of furan and furfural is available 4,5,[28][29][30] ), so that a comparison between their complementary cross sections might be feasible. In this case, the band I electronicstates in furfural 4,7 might correspond to the excitation of the 3 B 2 electronic-state in furan.…”