Synchronization modes of triple flickering buoyant diffusion flames: Experimental identification and model interpretation.

The synchronization modes of a nonlinear oscillator system consisting of three identical flickering buoyant diffusion flames in isosceles triangles were studied experimentally and theoretically. Five synchronization modes, such as the in-phase, flickering death, partially flickering death, partially in-phase, and rotation modes, were experimentally observed and identified by systematically adjusting the flame distance and fuel flow rates. Two toy models were adopted to interpret the experimentally identified dynamical modes: one is the classical Kuramoto model, and the other is a complexified Stuart-Landau model, which was proposed through the introduction of the complex coupling term.

Metric-Based Assessment Method for MS-T Formalism with Small Subsets of Torsional Conformers.

The multi-structural approximation with torsional anharmonicity (MS-T) method and its variants have been widely used for calculating conformational-rovibrational partition functions of large molecules. The present work aimed to propose a systematic method to assess and explain the performance of various variants of the MS-T method. First, we proposed the simplest variant MS-T(2NN) (two nearest neighborhood torsions are coupled) and systematically validated it for large alkanes -CH ( = 6-10) and their transition states of hydrogen abstraction reactions.

Experimental Study on Droplet Splash and Receding Breakup on a Smooth Surface at Atmospheric Pressure.

Droplet impact on a smooth solid surface at atmospheric pressure was experimentally studied and physically interpreted. A particular emphasis of the study is on the effects of liquid viscosity on the transition between droplet deposition (or droplet spreading without breakup) and droplet disintegration (including droplet splash and receding breakup). Specifically, the critical Weber number separating droplet deposition from droplet disintegration decreases and then increases with increasing Ohnesorge number ().

Influence of Torsional Anharmonicity on the Reactions of Methyl Butanoate with Hydroperoxyl Radical.

An ab initio chemical kinetics study of the reactions of methyl butanoate (MB) with hydroperoxyl radical (HO) is presented in this paper. Particular interest is placed on determining the influences of torsional anharmonicity and addition reaction on the rate constants of hydrogen abstraction reactions. Stationary points on the potential energy surface of MB + HO are calculated at the level of QCISD(T)/CBS//B3LYP/6-311++G(d,p).

Towards high-level theoretical studies of large biodiesel molecules: an ONIOM/RRKM/Master-equation approach to the isomerization and dissociation kinetics of methyl decanoate radicals.

The isomerization and dissociation reactions of methyl decanoate (MD) radicals were theoretically investigated by using high-level theoretical calculations based on a two-layer ONIOM method, employing the QCISD(T)/CBS method for the high layer and the M06-2X/6-311++G(d,p) method for the low layer. Temperature- and pressure-dependent rate coefficients for the involved reactions were computed by using the transition state theory and the Rice-Ramsperger-Kassel-Marcus/Master-equation method. The structure-reactivity relationships were explored for the complicated multiple-well interconnected system of ten isomeric MD radicals.

Toward High-Level Theoretical Studies of Large Biodiesel Molecules: An ONIOM [QCISD(T)/CBS:DFT] Study of the Reactions between Unsaturated Methyl Esters (C HCOOCH) and Hydrogen Radical.

A two-layer ONIOM[QCISD(T)/CBS:DFT] method was proposed for the high-level single-point energy calculations of large biodiesel molecules and was validated for the hydrogen abstraction reactions of unsaturated methyl esters that are important components of real biodiesel. The reactions under investigation include all the reactions on the potential energy surface of C HCOOCH ( n = 2-5, 17) + H, including the hydrogen abstraction, the hydrogen addition, the isomerization (intramolecular hydrogen shift), and the β-scission reactions. By virtue of the introduced concept of chemically active center, a unified specification of chemically active portion for the ONIOM (ONIOM = our own n-layered integrated molecular orbital and molecular mechanics) method was proposed to account for the additional influence of C═C double bond.