TY  - UNPB
UR  - https://discovery-pp.ucl.ac.uk/id/eprint/10099202/
EP  - 156
PB  - UCL (University College London)
N2  - Industrial membranes have huge importance for various application areas such pharmaceutical, petro-chemical, materials purification and biomedical industries. As a concrete example, the market share of dialysis applications of membranes alone exceeds one billion dollars annually. Therefore, designing target-specific membranes have a great siginificance and using computer simulations opens a wide window for this purpose. Thus, various research groups around the world try to understand transport mechanism inside the membranes in atomistic level as we summurized in literature review. In this study, we introduced a new non-equilibrium molecular dynamics simulation method to perform realistic permeation simulations for molecules across a membrane. The methodology is based on controlling concentration of species at the inlet and outlet of the membrane with self-adaptive biasing forces. We demonstrate the new method for various gas separations through a flexible ZIF-8 membrane, PIM-1/ZIF-8 Mixed Matrix Membrane and assembled ZIF-8 nanoparticles models. The results show that the new method successfully maintains a concentration gradient between the inlet and outlet of the membrane facilitating the diffusion of molecules. The main novelty of the methodology introduced in this study is that it allows continuous steady state simulations of mixture permeation through a membrane while maintaining the concentration of the species at the inlet and outlet of membrane. We demonstrated that by performing comparatively long simulations (range of 盜) and maintain concentration gradient along these long trajectories.
SP  - 156
A1  - Ozcan, Aydin
Y1  - 2020/05/28/
TI  - Non-equilibrium molecular dynamics simulations of gas phase separations and transport in porous membranes
M1  - Doctoral
AV  - public
N1  - Unpublished
ID  - discovery10099202
ER  -