Abstract Numerical simulations were carried out to study the influence of ozone on Ignition Delay Time (IDT) iso-octane/air mixtures under typical operating conditions HCCI engines. 0-D and 2-D CFD compute IDT characterize compression, combustion, expansion in an engine, respectively. A kinetic model was developed by merging a mechanism for iso-octane, sub-mechanism nitrogen oxides, ozone. The ...

Ignition and propagation of a reaction front in a counterflow system of an iso-octane/air stream mixing with an exhaust gas stream is computationally investigated to understand the fundamental characteristics of homogeneous charge compression ignition (HCCI) auto-ignition. Various mixing rates are imposed on the system and the effects of dissipation rates on auto-ignition are studied. Ignition ...

Amide-attached pyrrole-based π-conjugated anion receptors showed solvent-dependent assembled modes such as H-aggregates that were soluble in octane and highly organized structures that provided supramolecular gels in CH(2)Cl(2) and 1,4-dioxane in the absence of π-π stacking.

Avoiding knock is the major design constraint for spark ignition engines because of the unacceptable noise and engine damage associated with it. Hence, the Research and Motor Octane Number (RON and MON) tests were established in 1928 such that a fuel with a higher RON and MON is less likely to knock than a fuel with a lower value. However, engine and fuel technology has evolved since 1928, and ...

We study the adsorption equilibrium isotherms and differential heats of adsorption of hexane isomers on the zeolitic imidazolate framework ZIF-8. The studies are carried out at 373 K using a manometric set-up combined with a micro-calorimeter. We see that the Langmuir model describes well the isotherms for all four isomers (n-hexane, 2-methylpentane, 2,2-dimethylbutane and 2,3-dimethylbutane). ...

Iso-octane ignition delay times (τign) and hydroxyl (OH) radical mole fraction (χOH) time histories were measured under conditions relevant to homogeneous charge compression ignition engine operating regimes using the University of Michigan rapid compression facility. Absolute quantitative OH mole fraction time histories were obtained using differential narrow-line laser absorption of the R1(5)...

A 4-(pyrrolidin-1-yl)phenyl electron donor and 10-cyanoanthracen-9-yl electron acceptor are attached via alkyne linkages to the bridgehead carbon atoms of bicyclo[2.2.2]octane and all three benzo-annulated bicyclo[2.2.2]octanes. The sigma-system of bicyclo[2.2.2]octane provides a scaffold having nearly constant bridge geometry on which to append multiple, weakly interacting benzo pi-bridges, so...

Homogeneous nucleation of the crystal phase in n-octane melts was studied by molecular simulation with a realistic, united-atom model for n-octane. The structure of the crystal phase and the melting point of n-octane were determined through molecular dynamics simulation and found to agree with experimental results. Molecular dynamics simulations were performed to observe the nucleation events a...

The title complex, dicarbonyl-3κ(2)C-(μ(3)-3,6-dimethyl-3,6-diaza-octane-1,8-dithiol-ato-1:2:3κ(7)S:S,N,N',S':S,S')(μ(2)-3,6-di-methyl-3,6-diaza-octane-1,8-dithiol-ato-1:2κ(5)S,N,N',S':S)-1,2-diiron(II)-3-nickel(0) [Fe(2)Ni(C(8)H(18)N(2)S(2))(2)(CO)(2)], is the second example showing M(μ-SR)(2)Ni(0)(CO)(2) coordination (M = any metal atom). Both Fe(II) ions are five-coordinated in distorted tri...

Fluids are important components in heat transfer systems. Understanding heat conduction in liquids at the atomic level would allow better design of liquids with specific heat transfer properties. However, heat transfer in molecular chain liquids is a complex interplay between heat transfer within a molecule and between molecules. This thesis studies the contribution of each type of atomic inter...