My activities lie in the field of molecular simulations in porous solids https://inn.demokritos.gr/activity/molecular-simulation-methods-in-porous-solids/. I am an expert user of different open-source molecular dynamics and Monte Carlo software. I develop codes for post processing simulated adsorption isotherms mainly for pore size / texture characterization. I employ machine learning techniques for screening the performance of porous solids for gas storage and separation. I formulate and execute a sustainable workflow system committed to free energy simulations for liquid - solid and gas – solid interfaces. I script in bash and python. 

My research focuses on advancing the molecular-level understanding of gas and liquid adsorption in porous and solid materials using state-of-the-art molecular simulation techniques. I aim to bridge theoretical and experimental approaches by fostering collaboration across academia, industry, and innovation-focused startups. The scope of my work is intentionally broad, addressing a wide variety of adsorbed species—including gases, liquids, ions, and biomolecules—and diverse host materials, from organic and inorganic solids to hybrid frameworks and natural porous media. 

I have a good publication record in specialized journals in the field. Most of my papers are with a corresponding authorship.

Selected refereed Journal papers:

1. Gotzias, A., E. Tylianakis, G. Froudakis, and T. Steriotis. Theoretical study of hydrogen adsorption in oxygen functionalized carbon slit pores. Microporous and Mesoporous Materials, 154:38–44, 2012.
2. Krkljus, T. Steriotis, G. Charalambopoulou, Gotzias, A., and M. Hirscher. H2/D2 adsorption and desorption studies on carbon molecular sieves with different pore structures. Carbon, 57:239–247, 2013. 
3. Gotzias, A., G. Charalambopoulou, and T. Steriotis. On the orientation of n2 and co2 molecules adsorbed in slit pore models with oxidised graphitic surface. Molecular Simulation, 42(3):186–195, 2016.  
4. Gotzias, A. The effect of gme topology on multicomponent adsorption in zeolitic imidazolate frameworks. Physical Chemistry Chemical Physics, 19(1):871–877, 2017.  
5. Gotzias, A., E. Kouvelos, and A. Sapalidis. Computing the temperature dependence of adsorption selectivity in porous solids. Surface and Coatings Technology, 350:95–100, 2018.  
6. Gotzias, A. Calculating adsorption isotherms using lennard jones particle density distributions. Journal of Physics Condensed Matter, 31(43), 2019 
7. G. Karataraki, A. Sapalidis, E. Tocci, and Gotzias, A. Molecular dynamics of water embedded carbon nanocones: Surface waves observation. Computation, 7(3), 2019.  
8. Gotzias, A. Binding free energy calculations of bilayer graphenes using molecular dynamics. Journal of Chemical Information and Modeling, 61(3):1164–1171, 2021. 
9. Gotzias, A., A. Sapalidis, and E. Favvas. Hydrogen adsorption simulations in isomorphous borohydride and imidazolate frameworks: Evaluations using interpolation. International Journal of Hydrogen Energy, 46(37):19778–19787, 2021. 
10. Gotzias, A., E. Tocci, and A. Sapalidis. On the consistency of the exfoliation free energy of graphenes by molecular simulations. International Journal of Molecular Sciences, 22(15), 2021.

Involvement in research projects

• IDEA-ERANETMED2-72-357, Development of a solar powered, zero liquid discharge Integrated desalination membrane system to address the needs for water of the Mediterranean region (2017-2020) (WorkPackage Leader)

Research grant proposals

• ERC Consolidator Grant 2021 (HORIZON). Call reference: ERC-2021-COG. Title: Injecting Carbon Nanostructures in Living Cells: Workflow Design of Molecular Simulations, Acronym: INJECT. Proposal No: 101045546. Panel: LS6- Biotechnology and Biosystems Engineering. Date of Submission: 20/04/2021.