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RESEARCH INTERESTS

molecular modeling, monte carlo, polymers, algorithms

ABOUT/BIOGRAPHY

Dr. Loukas Peristeras holds a Diploma in Chemical Engineering from the National Technical University of Athens, Greece (1996) and a PhD in Polymer Chemistry from the University of Athens (2003). He has worked as senior research scientist in a scientific software high-tech company (Sienomics SARL) from 2006 to 2014 where he was in charge of the development of various tools integrated in the main software solution of the company. In parallel, he was responsible for the preparation and submission of research proposals for funding. He is the creator of «Amophous Builder», a software for the creation of initial configuration for molecular modeling, integrated in MAPS®commercial software and he has contributed to the development of open-source scientific projects (LAMMPS, MCCCS TOWHEE, pysimpp). His main scientific interest is the application of available schemes, their improvement and the development and new approaches for the calculation of material properties by means of molecular and thermodynamic models.

PUBLICATIONS

Marzouk, Asma, Papavasileiou, Konstantinos D., Peristeras, Loukas D., Bezemer, G. Leendert, Van Bavel, Alexander P., Shenai, Prathamesh M. and Economou, Ioannis G., Multi-Scale Study of Cobalt Adsorption on TiO2 Anatase (101): From DFT to Force-Field Parameterization The Journal of Chemical Physics, Volume 163, Pages: 164306, 2025 [doi]

Diamataris, Ioannis G., Peristeras, Loukas D., Papavasileiou, Konstantinos D., Melissas, Vasilios S. and Boulougouris, Georgios C., Statistical Inference of Rate Constants in Chemical and Biochemical Reaction Networks Using an "Inverse" Event-Driven Kinetic Monte Carlo Method The Journal of Physical Chemistry B, Volume 127, Pages: 9132–9143, 2023 [doi]

Dawass, Noura, Vasileiadis, Manolis, Peristeras, Loukas D., Papavasileiou, Konstantinos D. and Economou, Ioannis G., Prediction of Adsorption and Diffusion of Shale Gas in Composite Pores Consisting of Kaolinite and Kerogen Using Molecular Simulation The Journal of Physical Chemistry C, Volume 127, Pages: 9452–9462, 2023 [doi]

Mertzios, Alkiviadis, Papavasileiou, Konstantinos, Peristeras, Loukas and Giannakopoulos, George, AIggregate: A Machine Learning Approach for Classifying Micelle Shape Proceedings of the 12th Hellenic Conference on Artificial Intelligence, ACM, Pages: 1–7, 2022 [doi]

Papavasileiou, Konstantinos D., Peristeras, Loukas D., Boulougouris, Georgios C. and Economou, Ioannis G., Coarse-Grained Molecular Dynamics Simulation of Cobalt Nanoparticle in the emphn -Octacosane–Water Mixture: The Effect of Water Concentration and Nanoparticle Size The Journal of Physical Chemistry C, Volume 126, Pages: 13975–13985, 2022 [doi]

Tsourtou, Flora D., Peroukidis, Stavros D. and Peristeras, Loukas D., The Phase Behaviour of Cetyltrimethylammonium Chloride Surfactant Aqueous Solutions at High Concentrations: An All-Atom Molecular Dynamics Simulation Study Soft Matter, Volume 18, Pages: 1371–1384, 2022 [doi]

Papavasileiou, K.D., Peristeras, L.D., Bick, A. and Economou, I.G., Molecular Dynamics Simulation of the n-Octacosane-Water Mixture Confined in Graphene Mesopores: Comparison of Atomistic and Coarse-Grained Calculations and the Effect of Catalyst Nanoparticle Energy and Fuels, Volume 35, Pages: 4313–4332, 2021 [doi]

Mavrantzas, V.G., Peristeras, L.D. and Baig, C., Special Issue on ?Monte Carlo Simulation of Soft Matter Systems? EDITORIAL Frontiers in Physics, Volume 9, 2021 [doi]

Papavasileiou, K.D., Peristeras, L.D., Chen, J., van der Laan, G.P., Rudra, I., Kalantar, A. and Economou, I.G., Molecular dynamics simulation of the n-octacosane-water mixture confined in hydrophilic and hydrophobic mesopores: The effect of oxygenates Fluid Phase Equilibria, Volume 526, 2020 [doi]

Tsourtou, Flora D., Peristeras, Loukas D., Apostolov, Rossen and Mavrantzas, Vlasis G., Molecular Dynamics Simulation of Amorphous Poly(3-Hexylthiophene) Macromolecules, Volume 53, Pages: 7810–7824, 2020 [doi]

Nikolaidis, Ilias K., Boulougouris, Georgios C., Peristeras, Loukas D. and Economou, Ioannis G., Construction of Phase Envelopes for Binary and Multicomponent Mixtures with Euler-Newton Predictor-Corrector Methods Fluid Phase Equilibria, Volume 505, Pages: 112338, 2020 [doi]

Papavasileiou, Konstantinos D., Peristeras, Loukas D., Bick, Andreas and Economou, Ioannis G., Molecular Dynamics Simulation of Pure textitn -Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields The Journal of Physical Chemistry B, Volume 123, Pages: 6229–6243, 2019 [doi]

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