MODELING LIQUID EVAPORATION AND USING MOLECULAR DYNAMICS SIMULATION TO ESTIMATE DIFFUSION COEFFICIENTS AND RELATIVE SOLVENT DRYING TIMES
Klauda, Jeffery B
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In this thesis, the Simultaneous Mass and Energy Evaporation (SM2E) model is presented. This model is based on theoretical expressions for mass and energy transfer and can be used to estimate evaporation rates for pure liquids as well as liquid mixtures at laminar, transition, and turbulent flow conditions. However, due to limited availability of evaporation data, the model has so far only been tested against data for pure liquids and binary mixtures. The model can take evaporative cooling into account. For the case of isothermal evaporation, the model becomes a mass transfer-only model. Also in this thesis, molecular dynamics (MD) simulation is used to estimate gas phase diffusion coefficients based on mean-square displacement methods and results are compared with Chapman-Enksog theory. MD simulation is also used to model evaporation of solvents into air and relative solvent drying times based on simulation are compared with measured values.