Molecular dynamics simulations of flavour molecules in Scotch whisky

Molecular dynamics simulations are used to investigate the interfacial properties of molecules related flavours Scotch whisky, in ethanol/water solutions with different values alcohol-by-volume (ABV). The propensity flavour accumulate at liquid-vapour interface is linked evaporation those into head space, and consequently their perception when nosing or tasting. simulation approach first validated for solutions, without molecules, by comparing simulated experimental ethanol surface excess tension. chosen ABV 0% (pure water), 20% (typical dilution sensory evaluation), 30% (diluted spirit), 40% bottle strength), 50%, 65% 73% (representing a range cask strengths), 100% ethanol). Then, considered, ranging from hydrophobic hydrophilic: octane (alkane); octan-1-ol (alcohol); octanal (aldehyde); octanoic acid (carboxylic acid); ethyl hexanoate (ester). primary focus whether there positive such interface, remain fully solvated liquid layer. dependence this on content can be correlated how released space water, hence tasting experience. Additional molecular-level details presented, as organic oriented respect interface. This illustrates molecular could employed improve our understanding links between composition perception, aid development low-alcohol spirits similar characteristics full strength equivalents.