Template:Team:Groningen/CONTENT/modeling

Modeling the salt permeability of a polyglutamic acid

Using classical molecular dynamics, we show that poly-γ-glutamic acid can be used as a cation exchange membrane. This is done by comparing membranes made of different materials. Poly-γ-glutamic acid was parametrized in the MARTINI Coarse Grained forcefield and it was shown to aggregate in dilute water solutions. Reverse electrodialysis cell simulations were created with poly-γ-glutamic acid(PGA) and compared with cellulose and cellulose phosphate. We theorize that the cellulose does not hinder the flow of ions. While cellulose phosphate is known as a component of strong ion exchange membranes and therefore filters ions. With membranes containing an equal number of molecules, we show that PGA performs well as a cation exchange membrane.

Introduction to molecular dynamics

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