d-Limonene and 1-Pentanol Mixtures: Vapor-Liquid Equilibrium Analysis Using Molecular Dynamics

Vapor-liquid equilibrium (VLE) data of fragrance components are crucial for product development and separation processes. However, experimentally obtaining these data can often be a high-cost and challenging task. In order to address this issue, simulations of VLE data using molecular dynamics (MD) methods have gained attention, though there are still relatively few studies about the vapor-liquid equilibrium calculations of fragrance components using MD. In this study, we focused on a mixture of d-limonene and 1-pentanol as representative components and conducted MD simulations. The VLE data obtained by varying the molar fraction of d-limonene, including x-y phase diagrams and activity coefficients, showed a high degree of agreement with the experimental data. Additionally, an analysis of the density profiles on a molecular level revealed a slight increase in the concentration of 1-pentanol at the vapor-liquid interface.