Background and activities
Computational Physics: DFT and atomistic simulations of materials, nanoparticles, molecules, and interfaces
Coordinator of the NTNU Digital Transformation project "Rational Alloy Design - AllDesign"
Coordinator of the H2020-NMP project "CritCat" (www.critcat.eu) on computational development of new catalyst materials
Deputy Editor-in-Chief of Advances in Physics: X (Taylor & Francis Group)
My group performs massively-parallel simulations of materials and biomolecules at the atomistic scale using electronic structure calculations (DFT), classical molecular mechanics (MM) and Monte Carlo (MC) methods. Most recently, we have started work with machine learning concepts to enable rational design of materials which can provide an alternative theory-based approach for experimental trial-and-error methods. The general objective of our research is to study the detailed atomic structure of a system and its function. The problems involve current technological applications in the fields of materials science, chemistry, and biochemistry. Characteristic for our application-oriented projects is the strong collaboration with experimental colleagues.
The main research topics are:
- Amorphous semiconductor materials in nonvolatile memory applications, especially chalcogenide alloys (DVD-RAM, DVD-RW, Blu-ray Disc, Phase-change RAM, Conductive-bridging RAM)
- Glasses in general: Novel oxide-based materials, chalcogens, pnictides, etc.
- Noble metal nanoparticles (Au, Ag, Pt, Pd) with various coatings and environments (surface, solution and biological environment)
- H2020-NMP project CritCat: Size-selected metal clusters as replacements of the Platinum Group Metals in heterogeneous and electrocatalysis (hydrogen energy, CO2 chemistry)
- Intermetallic alloys based on aluminum; clustering, precipitate formation and hardening effects
Lectures, autumn 2018: Classical Mechanics (TFY4345)
J. Akola and R.O. Jones, Speeding up crystallization, Science 358, 1386 (2017) | doi:10.1126/science.aaq0476
V. Rojas-Cervellera, L. Raich, J. Akola, and C. Rovira, The molecular mechanism of the ligand-exchange reaction of an antibody against a glutathione-coated gold cluster, Nanoscale 9, 3121 (2017) | doi:10.1039/C6NR08498B
S. Paavilainen, M. Ropo, J. Nieminen, J. Akola, and E. Räsänen, Coexisting Honeycomb and Kagome Characteristics in the Electronic Band Structure of Molecular Graphene, Nano Letters 16, 3519 (2016) | doi:10.1021/acs.nanolett.6b00397
V. Rojas-Cervellera, C. Rovira, and J. Akola, How do Water Solvent and Glutathione Ligands Affect the Structure and Electronic Properties of Au25(SR)18–?, J. Phys. Chem. Lett. 6, 3859 (2015) | doi:10.1021/acs.jpclett.5b01382
F. Yin, S. Kulju, P. Koskinen, J. Akola, and R.E. Palmer, Simple metal under tensile stress: layer-dependent herringbone reconstruction of thin potassium films on graphite, Scientific Reports 5, 10065 (2015) | doi:10.1038/srep10165
S. Kohara, J. Akola, L. Patrikeev, M. Ropo, K. Ohara, M. Itou, A. Fujiwara, J. Yahiro, J.T. Okada, T. Ishikawa, A. Mizuno, A. Masuno, Y. Watanabe, and T. Usuki, Atomic and electronic structures of an extremely fragile liquid, Nature Communications 5, 5892 (2014) | doi:10.1038/ncomms6892
J. Kalikka, J. Akola, and R.O. Jones, Simulation of crystallization in Ge2Sb2Te5: A memory effect in the canonical phase-change material, Phys. Rev. B 90, 184109 (2014) | doi:10.1103/PhysRevB.90.184109
E. Heikkilä, H. Martinez-Seara, A.A. Gurtovenko, M. Javanainen, H. Häkkinen, I. Vattulainen, and J. Akola, Cationic Au Nanoparticle Binding with Plasma Membrane-like Lipid Bilayers: Potential Mechanism for Spontaneous Permeation to Cells Revealed by Atomistic Simulations, J. Phys. Chem. C 118, 11131 (2014) | doi:10.1021/jp5024026
J. Akola, S. Kohara, K. Ohara, A. Fujiwara, Y. Watanabe, A. Masuno, T. Usuki, T. Kubo, A. Nakahira, K. Nitta, T. Uruga, J. K. R. Weber, and C. J. Benmore, Network Topology and Formation of Solvated Electrons in Binary CaO-Al2O3 Composition Glasses, Proc. Natl. Acad. Sci. U.S.A. 110, 10129 (2013) | doi:10.1073/pnas.1300908110
S. Kohara, J. Akola, H. Morita, K. Suzuya, J. K. R. Weber, M. C. Wilding, and C. J. Benmore, Relationship between topological order and glass forming ability in densely packed enstatite and forsterite composition glasses, Proc. Natl. Acad. Sci. U.S.A. 108, 14780 (2011) | doi:10.1073/pnas.1104692108
T. Matsunaga, J. Akola, S. Kohara, T. Honma, K. Kobayashi, E. Ikenaga, R.O. Jones, N. Yamada, M. Takata, and R. Kojima, From local structure to nanosecond recrystallization dynamics in AgInSbTe phase-change materials, Nature Materials 10, 129 (2011) | doi:10.1038/nmat2931
O. Lopez-Acevedo, K.A. Kacprzak, J. Akola, and H. Häkkinen, Quantum size effects in ambient CO oxidation catalysed by ligand-protected gold clusters, Nature Chemistry 2, 329 (2010) | doi:10.1038/nchem.589
Scientific, academic and artistic work
A selection of recent journal publications, artistic productions, books, including book and report excerpts. See all publications in the database
- (2019) CLEASE: a versatile and user-friendly implementation of cluster expansion method. Journal of Physics: Condensed Matter. vol. 31 (32).
- (2019) Atomistic simulations of early stage clusters in Al-Mg alloys. Acta Materialia. vol. 166.
- (2019) The Role of Temperature and Lipid Charge on Intake/Uptake of Cationic Gold Nanoparticles into Lipid Bilayers. Small. vol. 15 (23).
- (2018) Molecular-Scale Ligand Effects in Small Gold-Thiolate Nanoclusters. Journal of the American Chemical Society. vol. 140 (45).
- (2018) Regeneration of sulfur-poisoned Pd-based catalyst for natural gas oxidation. Journal of Catalysis. vol. 358.
- (2017) Geometric Structure and Chemical Ordering of Large AuCu Clusters - A Computational Study. Journal of Physical Chemistry C. vol. 121.
- (2017) Speeding up crystallization. Science. vol. 358 (6369).
- (2017) Density functional study of structure and dynamics in liquid antimony and Sb_n clusters. Journal of Chemical Physics. vol. 146 (19).
- (2017) Catalytic Activity of AuCu Clusters on MgO(100): Effect of Alloy Composition for CO Oxidation. Journal of Physical Chemistry C. vol. 121 (20).
- (2017) The molecular mechanism of the ligand exchange reaction of an antibody against a glutathione-coated gold cluster. Nanoscale. vol. 9 (9).
- (2017) Crystallization of supercooled liquid antimony: A density functional study. Physical review B (PRB). vol. 96 (18).