CARNOT: Computation Aids Realizing Notions Of Thermodynamics

The aim of statistical mechanics is to derive macroscopic thermodynamics from the fundamental equations of motion of classical or quantum mechanics governing the microscopic constituents. In physics and chemistry this subject is generally taught on an abstract level by conventional lecture courses and pen-and-paper exercises that stress the theoretical aspects and cookbook-style exercises at the expense of experiments. As a result, many students memorize abstract concepts and calculation recipes but lack self-assurance in the subject.
We proposed to complement education in thermodynamics by a third medium of teaching: computer «experiments» that explicitly link the microscopic and macroscopic states of thermodynamic systems. The aim was to let students actively acquire profound understanding and hands-on experience on the subject.
For this purpose, we developed a software, ETHermodynamics, running on students› laptop computers in and outside the classroom that performs explicit molecular simulations of gases and derives macroscopic thermodynamic quantities of interest from the microscopic trajectories and events. The ETHermodynamics software is the equivalent of a laboratory where experiments are conducted and not merely a calculator or illustrator of theoretically derived thermodynamic formulas.

A bachelor course in thermodynamics for biochemistry and pharmacy students and a master course in statistical thermodynamics for chemistry students were held over multiple years making integral use of the ETHermodynamics software. The ETHermodynamics software was also used externally in a bachelor course at Goethe University Frankfurt. In all cases, the basic concepts of ETHermodynamics were presented in a lecture, which was followed by exercises running over several weeks, in which students used ETHermodynamics individually on their laptop computers, both in the classroom and for homework.

The large majority of goals were achieved. The ETHermodynamics software, and exercises using it, open a new window to get insight into the relationship between microscopic and macroscopic behavior of gaseous systems that complements classical statistical mechanics and thermodynamics. Computer experiments with ETHermodynamics could be integrated very well with conventional exercises, or be used as standalone teaching units. Thanks to the straightforward installation and intuitive graphical user interface of the ETHermodynamics software, teaching was not hampered or slowed down by technical problems to run the software by the students on their own laptop computers. Scaling to larger student populations poses therefore no particular problems. Future extensions are conceivable to address also more basic aspects, for example