Quantitative Modeling of Properties in the Extended Critical Region Requires Three-Body Interactions

High Resolution Image Download MS PowerPoint Slide The influence of three-body interactions on thermodynamic response functions in the extended critical region is investigated by using molecular simulations. Results obtained with a high-level ab initio two- and three-body potential for krypton are compared to those from the Lennard-Jones potential and a reference equation of state. While the former model shows excellent agreement with the equation of state, the Lennard-Jones potential exhibits significant deviations that cannot be corrected by parameter adjustment, emphasizing the importance of many-body effects for quantitative predictions.