Accurate Vapor Pressure Prediction for Large Organic Molecules: Application to Materials Utilized in Organic...

We present a theoretical method based on molecular dynamics (MD) simulations for the prediction of saturated vapor pressure of liquids constituting of large organic molecules at various temperatures. The approach is based on free energy calculations at a fixed temperature and a subsequent Gibbs-Duhem integration over the interval of temperatures. Results of the theoretical approach are compared with experimental measurements for a set of six molecules utilized in organic light-emitting diodes (OLEDs). Good correspondence of theoretical and experimental results suggests the developed methodology as a useful tool in various areas of molecular design, which require prediction of vapor pressures for liquids of large and chemically diverse compounds.