988 resultados para computational chemistry


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Self-ignition tests of a model scramjet combustor were conducted by using parallel sonic injection of gaseous hydrogen from the base of a blade-like strut into a supersonic vitiated airstream. The range of stagnation pressure and temperature studied varied from 1.0 to 4.5 MPa and from 1300 to 2200 K, respectively. Experimental results show that the self-ignition limit, in terms of either global or local quantities of pressure and temperature, exhibits a nonmonotonic behavior resembling the classical homogeneous explosion limit of the hydrogen-oxygen system. Specifically, for a given temperature, increasing pressure from a low value can render a nonignitable mixture to first become ignitable, then nonignitable again, This correspondence shows that, despite the globally supersonic nonpremixed configuration studied herein, ignition is strongly influenced by the intricate chemical reaction mechanism and thereby exhibits the homogeneous explosion character. Consequently, self-ignition criteria based on a global reaction rate approximating the complex chemistry are inadequate. An auxiliary computational study on counterflow ignition was also conducted to systematically investigate the contamination effects of vitiated air. Results indicate that the net contamination effects for the present experimental data are expected to be substantially smaller than contributions from the individual contamination species because of the counterbalancing influences of the H2O-inhibition and NO-promotion reactions in effecting ignition.

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A previously developed Stochastic Reactor Model (SRM) is used to simulate combustion in a four cylinder in-line four-stroke naturally aspirated direct injection Spark Ignition (SI) engine modified to run in Homogeneous Charge Compression Ignition (HCCI) mode with a Negative Valve Overlap (NVO). A portion of the fuel is injected during NVO to increase the cylinder temperature and enable HCCI combustion at a compression ratio of 12:1. The model is coupled with GT-Power, a one-dimensional engine simulation tool used for the open valve portion of the engine cycle. The SRM is used to model in-cylinder mixing, heat transfer and chemistry during the NVO and main combustion. Direct injection is simulated during NVO in order to predict heat release and internal Exhaust Gas Recycle (EGR) composition and mass. The NOx emissions and simulated pressure profiles match experimental data well, including the cyclic fluctuations. The model predicts combustion characteristics at different fuel split ratios and injection timings. The effect of fuel reforming on ignition timing is investigated along with the causes of cycle to cycle variations and unstable operation. A detailed flux analysis during NVO unearths interesting results regarding the effect of NOx on ignition timing compared with its effect during the main combustion. © 2009 SAE International.

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An algebraic unified second-order moment (AUSM) turbulence-chemistry model of char combustion is introduced in this paper, to calculate the effect of particle temperature fluctuation on char combustion. The AUSM model is used to simulate gas-particle flows, in coal combustion in a pulverized coal combustor, together with a full two-fluid model for reacting gas-particle flows and coal combustion, including the sub-models as the k-epsilon-k(p) two-phase turbulence niodel, the EBU-Arrhenius volatile and CO combustion model, and the six-flux radiation model. A new method for calculating particle mass flow rate is also used in this model to correct particle outflow rate and mass flow rate for inside sections, which can obey the principle of mass conservation for the particle phase and can also speed up the iterating convergence of the computation procedure effectively. The simulation results indicate that, the AUSM char combustion model is more preferable to the old char combustion model, since the later totally eliminate the influence of particle temperature fluctuation on char combustion rate.

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A low-pressure methane plasma generated by electron cyclotron wave resonance was characterized in terms of electron temperature, plasma density and composition. Methane plasmas were commonly used in the deposition of hydrogenated amorphous carbon thin films. Little variation in the plasma chemistry was observed by mass spectrometry measurements of the gas phase with increasing electron temperature. The results show that direct electron-impact reactions exert greater influence on the plasma chemistry than secondary ion-neutral reactions.