J. Ewen

Benchmarking machine learning and molecular dynamics methods for the prediction of the thermophysical properties of organic liquids

Accurate prediction of thermophysical properties is crucial for the rational design of lubricants and cooling fluids. We compile a database of approximately 4700 critically evaluated reference values for the density, viscosity, and thermal conductivity of 835 unique organic molecules in the C10–C50 range. We use this d...