Computational Investigations of Position-SpecificVapor Pressure Isotope Effects in EthanolToward More PowerfulIsotope Models for Food Forensics
2020
With
the advent of new experimental techniques, measurements of
individual, per-position, vapor pressure isotope effects (VPIEs) became
possible. Frequently, they are in opposite directions (larger and
smaller than unity), leading to the cancellation when only bulk values
are determined. This progress has not been yet paralleled by the theoretical
description of phase change processes that would allow for computational
prediction of the values of these isotope effects. Herein, we present
the first computational protocol that allowed us to predict carbon
VPIEs for ethanolthe molecule of great importance in authentication
protocols that rely on the precise information about position-specific
isotopic composition. Only the model comprising explicit treatment
of the surrounding first-shell molecules provided good agreement with
the measured values of isotope effects. Additionally, we find that
the internal vibrations of molecules of the model to predict isotope
effects work better than the entire set of normal modes of the system.
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