Abstract
The analysis of conformational changes of hydrocarbon molecules is imperative in the prediction of their transport properties in different phases, such as evaporation/condensation coefficients (β) in the gas-liquid interface and evaporation rates of fuel droplets (k) in multiphases. In this letter, we analyze the effects of entropic contributions ( T Δ S e v ( T ) ) to Δ G e v ( T ) during the evaporation/condensation of chain conformers at the interface with a modified version of the solvation model SMD/ωB97X-D/cc-pVTZ in which the temperature dependency of surface tension and the interfacial flow density of the conformers is taken into account. The evaporation/condensation coefficient (β) and evaporation rate (k) are respectively calculated using the statistical associating fluid theory (SAFT) and a combined quantum-classical reaction rate theory named quantum transition state theory-classical kinetic gas theory (QTST-CKGT). The detailed analyses show the importance of internal entropic states over the interfacial layer induced by meso-confinement phenomena in the very vicinity of fuel droplets surfaces.
Highlights
Along with droplets evaporation, understanding interfacial phenomena in multiphasic processes remains one of grand challenges in computational fluid dynamics (CFD)
Droplets evaporation in engine-like conditions. This is true for long-chain hydrocarbon molecules that involve molecular conformational changes and require new paradigms
We present the hybrid method of the QTST-CKGT to distinguish kinetic and thermodynamic effects on the estimate of the evaporation rate
Summary
Along with droplets evaporation, understanding interfacial phenomena in multiphasic processes remains one of grand challenges in computational fluid dynamics (CFD). Far from being the problem for fluid dynamics, conformational changes or internal dynamics effects in the vapor-liquid interface is important to accurately simulate the transfer of molecular heat and mass during the fuel droplets evaporation/condensation processes.
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