Gold surfaces serve as the standard detector coating for one-atom-at-a-time superheavy element synthesis as typical experimental process conducted at the Flerov Laboratory of Nuclear Reactions (JINR, Dubna). Here, synthesized atoms and their potential molecular compounds adsorb onto the gold surface, enabling experimental determination of adsorption enthalpies. To model this process at a fundamental level, under wave 14, INTEREST, we will employ the Atomic Simulation Environment (ASE, https://ase-lib.org/) for rapid screening of small molecules on detector surfaces and predict stable configurations and adsorption energies. Our open-source workflow leverages interatomic potentials ranging from simple Lennard-Jones to sophisticated machine-learned variants to bridge empirical screening and first-principles accuracy. This project is co-supervised by Dr. Miroslav Iliaš from BLTP JINR.
Tasks
1) Set up a Linux environment on the participant’s personal computer
2) Install and test the Atomic Simulation Environment (ASE)
3) Download and run ASE demonstration programs from the provided open repository (https://github.com/miroi/open-collection/tree/master/
theoretical_chemistry/projects/adsorptions_with_ase)
4) Modify the sample programs under supervisor guidance
5) Perform adsorption calculations using the adapted programs
6) Collect and process the computational results; compile the final report
Preliminary schedule by topics/tasks
Week 1: Install and test ASE on the participant’s computer
Week 2: With supervisor guidance, modify programs from the provided open repository (https://github.com/miroi/open-collection/tree/
master/theoretical_chemistry/projects/adsorptions_with_ase)
Week 3: Study surface adsorption using different molecules and potentials
Week 4: Study surface adsorption using different molecules and potentials
Week 5: Study surface adsorption using different molecules and potentials
Week 6: Finalize the report with supervisor feedback
Required skills
1) Basic Linux command proficiency
2) Familiarity with GitHub and version control systems
3) Basic Python knowledge
Acquired skills and experience
1) Gain proficiency with Linux administration on the the participant’s personal computer
2) Mastering installation and testing of ASE and related packages
3) Improving Python programming skills
4) Acquire understanding of atomistic modeling using ASE
5) Learn to configure adsorption simulations and calculate adsorption energies
6) Gain proficiency with LaTeX for report writing
Recommended literature
1) Atomic Simulation Environment webpage, https://ase-lib.org, with tutorials and references therein,
2) The Web Python Tutorial, https://docs.python.org/3/tutorial/index.html
3) Alfred Clark : The theory of adsorption and catalysis (Physical chemistry, a series of monographs) 0th Edition, Academic Press, 1970, 418 pages,
ISBN 978-0121754501
4) Yu. K. Tovbin : The Molecular Theory of Adsorption in Porous Solids, CRC Press, 2017, 780 pages, ISBN 9781351649711
