Benchmarks for the fourth industrial fluid properties simulation challenge

Abstract

The primary goal of the fourth industrial fluid properties simulation challenge was to test the transferability of molecular simulation methods and intermolecular potentials (force fields) when applied to a wide variety of physical properties for a given industrially relevant small molecule. To address this primary goal, entrants were challenged to develop new intermolecular potential models for ethylene oxide (CAS # 75-21-8) and to use them to predict a variety of physical properties. The predictions were judged by comparison to a set of benchmark values (these benchmark values were not available to the contestants until the close of the contest). The benchmark data for 17 physical properties of ethylene oxide are given here. Fourteen of the values are at the state condition 375 K on the saturated liquid boundary. Unlike previous contests, no new experimental data were measured to provide the benchmarks; instead critically reviewed literature data, interpolations of published data, and engineering correlations were used to determine the benchmarks. Appropriately, larger uncertainties were assigned to the benchmark data. After the contest, we measured data on the compression of ethylene oxide at 296.65 K and propylene oxide at 293.95 K to test the efficacy of the correlation used to determine the liquid-phase isothermal compressibility.