Quantum mechanical Calculation of ideal gas properties

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Kopp, Wassja

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Wassja Kopp

Model-Based Fuel Design

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+49 241 80 93492

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We use density function theory (DFT) methods and statistical thermodynamics to compute ideal gas properties like cp, u, h, a, g and s. In this way, caloric properties and reaction equilibria for energy- and chemical engineering can be predicted quite accurately, even when new substances are not available in the quantities required for experimental investigation.