Virtual Issue on Combustion Chemistry

Abstract

A lthough combustion chemistry has been an important research topic since the early days of Physical Chemistry, our understanding of the chemical species involved in combustion and their reactivity has been an ongoing challenge that stimulates intense current interest. The range of combustion fuels continues to diversify, including everything from biofuels to metal nanoparticles. In this Virtual Issue, we have chosen articles that represent the wide scope of the field. Furthermore, recent advances in both experimental techniques and theoretical algorithms have greatly extended our ability to directly interrogate this complex chemistry and address fundamental questions arising from this area of research. In total, we collect 30 examples of publications that have appeared in The Journal of Physical Chemistry over the time period from 2016 to 2019. These representative publications not only address questions directly related to combustion but also tackle issues fundamental in nature.Those papers that emphasize experimental work include ones that focus on spectroscopic detection of radicals using infrared spectroscopy in He nanodroplets, 1 visible cavity ring-down spectroscopy, 2 tunable VUV photoelectron−photoion coincidence methods, 3 and tabletop tunable VUV. 4 Kinetic studies include those formed by model biofuels 5,6 and site-specific attack of hydrocarbons. 7 One of the continuing puzzles in combustion models is the chemistry leading to soot formation. The work of Johansson et al. 8 particularly highlights the critical need for foundational data used to quantify soot precursors in flames. Several studies flesh out new combustion chemistry, whether involving hydrocarbon oxidation, 9 O 2 ( 1 Σ g + ) chemistry, 10 or the more exotic chemistry involved in silane oxidation. 11 In papers that extend beyond traditional notions of combustion, there are those that describe work on catalyzed combustion of methane 12 and toluene 13 and solid-state oxygen sources for chemical looping combustion. 14 Finally, three of the publications in this Virtual Issue take up the subject of nanoparticle-enhanced combustion, investigating Al nanoparticles 15,16 and Ni-CeO x hybrid nanoparticles. 17 Theoretical papers also cover many topics, ranging from accurate 18,19 and approximate 20 studies of molecular properties, interaction potential energy surfaces, 21−23 transition state theory calculations of rate coefficients, 24 and master equation simulations 25 to sensitivity of kinetic models. 26 There are also theoretical studies of combustion reactions in nonconventional environments 27 and with heavy fuel molecules 28,29 and hypergolic propellants. 30 Many of the selected experimental papers also have a computational component and they benefit from experimental-theoretical synergy.The selection for this Virtual Issue is by no means complete or unique. However, it is our hope that it will give a representative snapshot of the field at this point in time. We expect that future research in this fertile field of research will further advanc...

The relationship between structure and rheology in a three-dimensional sheared lamellar mesophase

“…An undulation instability along the perpendicular direction was found to cause a transition from parallel to perpendicular orientation in the molecular dynamics study of ref. 65. This has been observed in simulations 57 based on a continuum model for the shear flow of a binary fluid with shear but without considering fluid momentum conservation.…”