Solid carbon dioxide is one of nature's most abundant crystals, found on the Earth, other planets, and even asteroids. Yet, our knowledge of its phase behavior apart from that of the familiar cubic phase (dry ice) is surprisingly limited. A collaborative team of theoretical chemists led by Dr. Jinjin Li and Professor So Hirata (UIUC) with Dr. Olaseni Sode (University of Chicago; Ph.D. UIUC, 2012) and Professor Greg Voth (University of Chicago) has developed an accurate computational method that can simulate a variety of properties of general molecular crystals such as structures, spectra, equations of state, and phase diagram. With this, the team has predicted ahigh-pressure, intermediate-temperatureregion of the phase diagram of solid carbon dioxide from first principles.
This work has been published in Nature Communications.