Distillation Simulated on Molecular Level

Abstract

Different types of boundaries are introduced in molecular simulations to allow representation of a variety of walls. By suitable choice and combination of impenetrable walls, partly penetrable walls as well as heating and cooling boundaries, a distillation column was generated suitable for molecular simulations. With 640 molecules of a mixture of methane and ethane such a molecular distillation with three theoretical stages was run under total reflux. The introduction of gravity induced the cross-flow pattern across the sieve-trays. The result shows that molecular distillation behaves very much like distillation on technical scale.

Keywords:

• Distillation column
• Molecular stimulations
• Moore's law
• Impenetrable walls
• Scale-up

Notes

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