As mentioned here, chemical potential plays a key role in chemical physics. Many processes such as crystal nucleation, crystal growth, self-assembly of supra-molecular systems, and cellular processes, are controlled by the chemical potential of molecular species in solution.
For this reason, when simulating processes in solution, one would really want to have control over this property. In this project, we aim at developing an effective methodology to reach this goal. The idea is very simple, and consist in adding a molecular reservoir to the simulation, regulating the exchange of molecules between the system and the reservoir by an external force.
This scheme can be used also to create a gradient in the chemical potential, thus determining a stationary flux of molecules. This is of interest if one wants to study permeation through membranes, but also crystallization.
The project is in collaboration with Tarak Karmakar, Aydin Ozcan, Michele Parrinello, Pablo Piaggi, Matteo Salvalaglio, and Ozgur Yazaydin.