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Chemkin 4.1.1 Chapter 4: Materials Problems Figure 4-19 Time-dependent ALD Simulations—PSR, Total Flow Rates vs. Time Figure 4-20 Time-dependent ALD Simulations—TMA Contour Plot The chemistry that occurs during the oxidizer pulses is more complex. The contour plot of O atom mole fractions in Figure 4-21 show how the O atoms are formed by gas-phase decomposition of ozone in the hotter regions of the gas, and then react away at the surface. The site fractions in Figure 4-22 show that the methylated surface species, ALME2(S) and ALMEOALME(S), are not completely converted to O(S) during the oxidizer pulse. This probably results from the fact that the oxidation © 2007 Reaction Design 138 RD0411-C20-000-001
Chapter 4: Materials Problems <strong>Tutorials</strong> <strong>Manual</strong> occurs as two sequential steps and the kinetics are limiting the process. The O atom mole fractions in Figure 4-23 shows that the O atoms are not being depleted at the surface in the stagnation flow simulations, which suggests a kinetic limitation, possibly resulting from the default reaction orders in this simple mechanism. The incomplete oxidation of the methylated surface species in turn leads to less than unity O(S) coverage at the beginning of the TMA pulse, which in turn leads to less efficient use of TMA and some notable differences between the first and subsequent pulses. Figure 4-21 Time-dependent ALD Simulations—O Mole Fraction Figure 4-22 Time-dependent ALD Simulations—Stagnation-flow Site Fractions RD0411-C20-000-001 139 © 2007 Reaction Design
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Chemkin 4.1.1 Contents Table of Con
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Chemkin 4.1.1 Tables List of Tables
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Tutorials Manual 4.1.1 Figures List
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List of Figures Tutorials Manual 2-
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List of Figures Tutorials Manual 4-
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Chemkin 4.1.1 1 1 Introduction The
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Chapter 1: Introduction Tutorials M
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Chemkin 4.1.1 2 2 Combustion in Gas
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Chapter 2: Combustion in Gas-phase
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