Curriculum Details

ACADEMIC INTERESTS

• Physical Chemistry

• Chemical Engineering Thermodynamics, Statistical Thermodynamics, Non-equilibrium Thermodynamics, Statistical Mechanics

• Molecular Simulations

• Polymer Dynamics and Rheology

• Finite-Element and Spectral-Element Numerical Methods

RESEARCH INTERESTS

• Modeling and simulation of polymers and of soft nanostructured materials at multiple time and length scales (atomistic, mesoscopic, macroscopic)

• Thermodynamics of complex fluids under non-equilibrium conditions and constitutive modeling of polymer viscoelasticity

• Molecular Simulation of the phase state and physicochemical properties of atmospheric organic aerosol particles 

• Hydrogels and their physicochemical properties

• Relativistic Hydrodynamics from Non-Equilibrium Thermodynamics

• Quantum Field Theory

BOOKS Written

1. V.G. Mavrantzas, Statistical Thermodynamics (in Greek), book for the course on “Physical Chemistry”, Studies in Natural Sciences, Hellenic Open University, Patras, 2001.

2. D.N. Theodorou, V.G. Mavrantzas, Multi-scale Modelling of Polymers, Oxford Univ. Press, Oxford (UK), 2025 (pages: 528, ISBN: 9780199226191. Book contains the following 10 chapters:

      Chapter 1: Models for polymer chains

      Chapter 2: From electronic structure calculations to classical force fields

      Chapter 3: Molecular mechanics

      Chapter 4: Molecular dynamics

      Chapter 5: Monte Carlo

      Chapter 6: Techniques for the analysis and simulation of infrequent events

      Chapter 7: Coarse-graining

      Chapter 8: Entanglement network-based simulations of deformation and flow

      Chapter 9: Dissipative particle dynamics

      Chapter 10: Beyond-equilibrium simulations based on principles of non-equilibrium thermodynamics

• D.G. Mintis, M. Dompé, P.D. Kolokathis, J. van der Gucht, A. Afantitis, V.G. Mavrantzas, “Effect of pH, Temperature, Molecular Weight and Salt Concentration on the Structure and Hydration of Short Poly(N,N-dimethylaminoethyl methacrylate) Chains in Dilute Aqueous Solutions: A Combined Experimental and Molecular Dynamics Study”, Polymers  2025, 17, 2189.

• K.S. Karadima, D.G. Tsalikis, V.G. Mavrantzas, S.E. Pratsinis, “Aerosol Particle Diffusivity in the Free Molecule Regime”, J. Phys. Chem. A 2025, 129, 5127−5136.

• P. Siachouli, V.G. Mavrantzas, S.N. Pandis, “Predicting and parameterizing the glass transition temperature of atmospheric organic aerosol components via molecular dynamics simulations”, Soft Matter 2025, 21, 3880-3889.

• V.G. Mavrantzas, “Relativistic hydrodynamics from the single-generator bracket formalism of nonequilibrium thermodynamics”, J. Non-Equilib. Thermodyn. 2024, 49, 89–112.

• A. Weyman, V.G. Mavrantzas, “Excluded-Volume Interactions in Field-Theoretic Simulations: Multiconvolutions and Model Equivalence”, J. Phys. Chem. B 2022, 126, 10948−10954.

DISTINCTIONS

• Section Editor-in-Chief, Polymer Physics, Polymers, MDPI (since 2020).

• Associate Editor, Soft Matter Physics, Frontiers in Physics (since 2018).

• Member, International Advisory Board, Macromolecular Theory and Simulation, Wiley-VCH, Germany (since 2005).

PRIZES AND AWARDS

• The Allan P. Colburn Prize in Engineering and Mathematical Sciences, for the PhD thesis dissertation titled: “Surface Effects on the Structure and the Rheology of Dilute Polymer Solutions”, University of Delaware, USA, 1993-1994

• Competitive Fellowship, University of Delaware, USA, 1991-1992

• Thomaidis Excellence Award for graduating first in class of 1988, NTUA

• Economou Excellence Award for graduating first in class of 1988, NTUA

• Technical Chamber of Greece Excellence Award for graduating first in class of 1988, NTUA

• Outstanding Undergraduate Student Excellence Awards, annually 1983-1988, NTUA

JOURNAL COVERS

1. Front Cover for the article: “Structure and conformation of a crystalline P3HT film adsorbed on an alkanethiol self-assembled monolayer deposited on gold”, by E.N. Skountzos, F. von Wrochem, and V.G. Mavrantzas,* Macromol. Theory Simul. 2020, 2000010.

2. Inside Back Cover Page for the article: “3-Arm Star Pyrene-Functional PMMAs for efficient exfoliation of Graphite in Chloroform: Fabrication of Graphene-Reinforced Fibrous Veils”, by S.S. Gkermpoura, K.D. Papadimitriou, E.N. Skountzos, I. Polyzos, M.G.P. Carbone, A. Kotrotsos, V.G. Mavrantzas, C. Galiotis, and C. Tsitsilianis,* Nanoscale 2019, 11, 915-931.

3. Front Cover for the article: “Molecular simulation of the high temperature phase behaviour of α-unsubstituted sexithiophene”, by F.D. Tsourtou, E.N. Skountzos, S.D. Peroukidis, and V.G. Mavrantzas,* Soft Matter 2018, 14, 8253 – 8266.

4. Front Cover Page for the article: “Molecular modelling combined with advanced chemistry for the rational design of efficient graphene dispersing agents”, by K.D. Papadimitriou, E.N. Skountzos, S.S. Gkermpoura, I. Polyzos, V.G. Mavrantzas, C. Galiotis, and C. Tsitsilianis,* ACS Macro Lett. 2016, 5, 24−29.

5. Front Cover Page for the article: “Determination of the mechanical properties of a poly(methyl methacrylate) nanocomposite with functionalized graphene sheets through detailed atomistic simulations”, by E.N. Skountzos, A. Anastassiou, V.G. Mavrantzas,* and D.N. Theodorou, Macromolecules2014, 47, 8072–8088.

BEST POSTER AWARDS

1. Best Poster Award for the paper: “Glass transition temperature of organic compounds making up atmospheric nanoparticles from molecular dynamics simulations”, by P. Siachouli, K.S. Karadima, V.G. Mavrantzas, and S.N. Pandis, 13^th Panhellenic Chemical Engineers Conference, Patras, Greece, June 2-4, 2022.

2. Best Poster Award for the paper: “Conformational and dynamic properties of DNA minicircles in aqueous solution from atomistic molecular dynamics simulations”, by T.S. Alexiou, D.G. Tsalikis, P.V. Alatas and V.G. Mavrantzas, 12^th Hellenic Polymer Society International Conferemce (ELEP 2018), Ioannina, Greece, September 30-October 3, 2018.

3. Best Particle Technology Forum (PTF) Student Poster Award for the paper: “Settling rate of agglomerates consisting of polydisperse primary particles by Brownian Dynamics”, by A. Spyrogianni, K.S. Karadima, E. Goudeli, V.G. Mavrantzas, and S.E. Pratsinis, AIChE Annual Meeting, Minneapolis, USA, October 29 - November 03, 2017.

4. Best Poster Award for the paper: “Comparison of the conformational and dynamic properties between ring and linear poly(ethylene oxide) melts from molecular dynamics simulations in the crossover regime from unentangled to entangled”, by P. V. Alatas, D. G. Tsalikis, and V.G. Mavrantzas, 11^th Hellenic Polymer Society Conference (ELEP 2016), Heraklion, Crete, Greece, November 3-5, 2016.

5. Best Poster Award for the paper: “Microscopic dynamics and topology of polymer rings immersed in a host matrix of longer linear polymers: Results from a detailed molecular dynamics study and comparison with experimental data”, by D. G. Tsalikis, and V.G. Mavrantzas, 2^nd Workshop of Graduates and Post-Doncs in Chemical Engineering Sciences, Patras, Greece, September 21, 2016.

BEST ORAL PRESENTATION AWARDS

1. Best Oral Presentation Award for the paper: “Study of the structure and mechanism of antimicrobial action of short peptides derived from keratin (KAMPs) using molecular dynamics simulations”, by P. Apostolaki, K.S. Karadima, and V.G. Mavrantzas, 13^th Panhellenic Chemical Engineers Conference, Patras, Greece, June 2-4, 2022.

2. Best Oral Presentation Award for the paper: “Detailed atomistic molecular dynamics study of the conformation and diffusion of small circular and linear DNA molecules in dilute solution”, by T.S. Alexiou, D.G. Tsalikis, P.V. Alatas, and V.G. Mavrantzas, 5^th Workshop of Graduates and Post-Docs in Chemical Engineering Sciences, Patras, Greece, November 6, 2019.

3. Best Oral Presentation Award for the paper: “Atomistic simulations combined with advanced modelling for the prediction of the microscopic dynamics of polymer nanocomposites”, by E.N. Skountzos, D.G. Tsalikis, P.S. Stephanou, and V.G. Mavrantzas, 5^th Workshop of Graduates and Post-Docs in Chemical Engineering Sciences, Patras, Greece, November 06, 2019.

4. Best Oral Presentation Award for the paper: “Atomistic simulation of DNA minicircles in aqueous solution”, by T.S. Alexiou, D.G. Tsalikis, P.V. Alatas, and V.G. Mavrantzas,4^th Workshop of Graduates and Post-Docs in Chemical Engineering Sciences, Patras, Greece, October 3, 2018.