Thesis Defense – Parivash Jamshidi Ghaleh (MSME)

Parivash Jamshidi Ghaleh – M.Sc. in Mechanical Engineering

Assoc. Prof. İlknur Eruçar Fındıkçı – Advisor

Date: 24.10.2025

Time: 13:00 

Location: AB4 428 Seminar Room

“COMPARATIVE MOLECULAR DYNAMICS STUDY OF EQUILIBRIUM AND NON-EQUILIBRIUM APPROACHES IN COF AND MOF MEMBRANES FOR GAS SEPARATION”

Assoc. Prof. İlknur Eruçar Fındıkçı – Özyeğin University

Asst. Prof. Hande Öztürk Kaymaksüt – Özyeğin University

Asst. Prof. Benay Uzer Yılmaz – Izmir Institute of Technology

Abstract:

Membrane-based gas separation offers a sustainable alternative to conventional, energy-intensive purification methods. This study presents a molecular dynamics investigation of covalent organic frameworks (COFs) and metal–organic frameworks (MOFs) as gas separation membranes comparing both equilibrium and non-equilibrium approaches. The concentration gradient-driven molecular dynamics (CGD-MD) method was employed to simulate hydrogen and methane transport through COF membranes and compared with the well-known approach that merges grand canonical Monte Carlo (GCMC) and equilibrium molecular dynamics (EMD). The findings validated against experimental results. The study further explored the pressure-induced amorphization of ZIF-8, revealing how atomic charge assignments and confined gas molecules influence its structural evolution. Finally, the CGD-MD method was extended to evaluate natural gas purification performance in crystalline and amorphous ZIF-8 membranes. The results highlight the advantages of non-equilibrium simulation methods for predicting realistic gas transport and offer design guidelines for developing more efficient COF and MOF membranes aimed at clean energy and environmental applications.

Bio:

Parivash Jamshidi Ghaleh completed her bachelor’s degree in mechanical engineering at Azarbaijan Shahid Madani University, Tabriz, Iran. She started her M.Sc. studies in Mechanical Engineering (with thesis) under the supervision of Assoc. Prof. İlknur Eruçar Fındıkçı at Özyegin University. Her research focuses on molecular simulations of porous materials, particularly metal organic frameworks (MOFs) and covalent organic frameworks (COFs), for membrane-based gas separation. During her graduate studies, she gained expertise in molecular dynamics (MD), particularly applying non-equilibrium approach (CGD-MD) to investigate gas transport in nanoporous materials. She has published two research papers in qualified international peer-reviewed journals including ACS Applied Materials & Interfaces and The Journal of Physical Chemistry C. She was also selected as a speaker in EU4MOFsCOST meeting in Istanbul (14-15 October 2024) to present her research on modelling of flexible MOFs.