Interfacial structure of polymers near a surface: a molecular dynamics study

Abstract

The efficient separation of gases is a subject of considerable interest due to economic and environmental threats associated with air pollution, and is an imperative to meet energy demands of the world. Membrane based gas separation is considered as an efficient, productive, readily scalable, and environmentally friendly process that can operate in a continuous fashion. The recent advances have shifted towards the development of mixed matrix membranes (MMM), due to the challenges with the current spectrum of polymeric and inorganic membranes. MMMs have been commonly prepared by incorporating inorganic fillers such as zeolites or metal organic frameworks in a continuous polymer matrix. However, the success of MMMs depends greatly on the screening and selection of suitable polymer matrix, inorganic filler and interaction between v Publications included in this thesisvi Submitted manuscripts included in this thesisNo manuscripts submitted for publication. Other publications during candidature Peer-reviewed papersRavi C. Dutta and SK. Bhatia, Transport diffusion of light gases in polyethylene using atomistic simulations, Langmuir, 33, 936 (2017) Ravi C. Dutta and SK. Bhatia, Structure and gas transport at the polymer-zeolite Interface: Insights from molecular dynamics simulations, ACS Appl. Mater. Interfaces, 10, 5992 (2018).Ravi C. Dutta and SK. Bhatia, Interfacial barriers to gas transport in zeolites: distinguishing internal and external resistances, Phys. Chem. Chem. Phys., 20, 26386 (2018) Ravi C. Dutta and SK. Bhatia, Atomistic Investigation of Mixed-Gas Separation in a Fluorinated Polyimide Membrane, ACS Appl. Polym. Mater., 16,1359 Ravi C. Dutta and SK. Bhatia, Interfacial barriers to gas transport: probing solid-gas interfaces at the atomistic level, Mol.Simul.,