Computer simulation on supercritical carbon dioxide fluid a potential model for the benzene-carbon dioxide system from ab initio calculations

Molecular dynamics simulation of supercr

Molecular dynamics simulation of supercritical carbon dioxide fluid with the model potential from ab initio molecular orbital calculations

✍ Seiji Tsuzuki; Tadafumi Uchimaru; Masuhiro Mikami; Kazutoshi Tanabe; Takeshi Sak 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 214 KB

The properties of supercritical fluid carbon dioxide were predicted satisfactorily by molecular dynamics simulations using a model potential from ab initio calculations. The model potential was obtained from the interaction energies of dimers calculated at the MP2/6-311 + G(2df)-level. The pressures