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.
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:
- 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.
- 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.
- 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.
- Gotzias, A. The effect of gme topology on multicomponent adsorption in zeolitic imidazolate frameworks. Physical Chemistry Chemical Physics, 19(1):871–877, 2017.
- 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.
- Gotzias, A. Calculating adsorption isotherms using lennard jones particle density distributions. Journal of Physics Condensed Matter, 31(43), 2019
- G. Karataraki, A. Sapalidis, E. Tocci, and Gotzias, A. Molecular dynamics of water embedded carbon nanocones: Surface waves observation. Computation, 7(3), 2019.
- Gotzias, A. Binding free energy calculations of bilayer graphenes using molecular dynamics. Journal of Chemical Information and Modeling, 61(3):1164–1171, 2021.
- 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.
- 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.