Evaluation of a molecular dynamic based method for the direct simulation of a distillation column on atomistic scale

  • Evaluierung einer auf Molekular-Dynamik basierenden Methode zur direkten Simulation einer Destillationskolonne auf atomistischer Ebene

Pereira Neto, Artur; Pfennig, Andreas (Thesis advisor); Jupke, Andreas (Thesis advisor)

Aachen : Publikationsserver der RWTH Aachen University (2015)
Dissertation / PhD Thesis

Aachen, Techn. Hochsch., Diss., 2015


Mass and energy balances, as well system-specific empirical and semi-empirical correlations, usually build the backbone of any established software used by chemical engineers in the simulation of unit operations. Such approaches, though relying on a robust methodology, are sometimes hindered by their own strong dependence on the availability of system-specific experimental information. An alternative to overcome such drawbacks is offered for instance by MDSTAGE, a molecular-dynamic-based approach for the description of unit operations in atomistic scale, as proposed by Pfennig (2004) and Babic (2011). In this approach, a finite number of molecules is simulated in atomistic scale under constraints resembling the macroscopic state of the investigated unit operation. Using specific molecular potentials in the description of the species involved in the investigation and mimicking macroscopic conditions directly in the atomistic scale, thermodynamic and transport properties of the system are eventually obtained in MDSTAGE, from the system itself, by means of its dynamical evolution in time. In the present work, the application of MDSTAGE to the simulation of thermal separation processes will be investigated. MDSTAGE is evaluated as a tool for the description of the stationary operation of a NORMAG distillation column. Experimental data obtained with the investigated equipment is used to validate the predicted results of the simulation tool.