Molecular Simulation and Multistate Analysis for Efficient Property Estimation in Polymeric Systems: A Case Study on PIM-1
In the present study, an application of the Multistate Bennett Acceptance Ratio (MBAR) method to analyze results from molecular simulations of polymeric systems is presented. Thermodynamic properties and gas sorption isotherms of PIM-1, a polymer of intrinsic microporosity, over a broad range of thermodynamic states...