Simulation, theory and experiment in thermodynamics from an engineer's point of view

Jadran Vrabec
Thermodynamics and Energy Technology, Faculty of Mechanical Engineering, University of Paderborn


Thermodynamics is a subject that was founded on experimental observations. One of the most notable early goals was to understand and further develop heat engines that are (still) powering our modern world. These observations have steered theory, where the first (energy conservation) and second law (direction of processes) of thermodynamics were major breakthroughs. In conjunction with these, numerous properties of matter, like enthalpy or entropy, were postulated. This, in turn, triggered systematic experimental investigations of such properties, because they are indispensable for practical applications. The according experiments are being carried out since the inception of thermodynamics until today. Based of Boltzmann’s understanding of the connection between molecules and thermodynamic properties, the advent of computing allowed for the development of molecular modelling and simulation as an alternative route, which is neither theory nor experiment. Given that Schrödinger’s ab initio approach has substantially strengthened the numerical ansatz, with ever more powerful computers the balance is shifting. In this paper, it is reported on the current interplay of simulation, theory and experiment in engineering thermodynamics.