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CLOSEMultiscale Simulations of Polymer Interfaces and 2D Membranes
Dr. Aristotelis Sgouros
The research activity “Multiscale Simulations of Polymer Interfaces and 2D Membranes” within the “Theoretical and Computational Chemistry and Materials Science” research direction of TPCI” is led by Dr. Aristotelis P. Sgouros.
Our group focuses on multiscale modeling of materials with atomistic (ab-initio, MD, MC) and mesoscopic models, the latter encompassing particle-based (DPD, CGMD), field-theoretic (SCFT, phase-field), and hybrid particle-field (lattice/kernel-based) approaches. Force-field parameterization for atomistic and mesoscopic models constitutes a key focus, utilizing Boltzmann-inversion, Bayesian optimization and machine-learning strategies.
A broad range of molecular systems and processes are being investigated, including the:
- Thermal transport and mechanics in 2D membranes such as graphene, TMDCs, h-BN and Maxenes.
- Thermodynamics and kinetics at polymer interfaces for understanding phase-separation, adhesion, and slip-phenomena.
- Optimal design of polymer-matrix nanocomposites by introducing functionalized nanoparticles or thermoplastic polymers.
The investigation of the aforementioned systems and their interconnections provides valuable insights regarding structure-property relationships and materials’ design.
Internal
Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation
Dr. Nektarios Lathiotakis, Research Director.
National
Prof. D. N. Theodorou
School of Chemical Engineering, National Technical University of Athens
Prof. M. Kavousanakis
School of Chemical Engineering, National Technical University of Athens
Prof. G. Kalosakas
Department of Materials Science, University of Patras
Prof. K. Papagelis
Physics Department, Aristotelian University of Thessaloniki
Prof. M. M. Sigalas
Department of Materials Science, University of Patras
Dr. C. J. Revelas
School of Chemical Engineering, National Technical University of Athens
Dr. A. V. Lakkas
School of Chemical Engineering, National Technical University of Athens
Dr. S. V. Kallivokas
Computation-based Science and Technology Research Center (CaSToRC) of The Cyprus Institute
Dr. G. G. Vogiatzis
School of Chemical Engineering, National Technical University of Athens
Dr. G. Megariotis
School of Chemical Engineering, National Technical University of Athens
Dr. F. Michos
Department of Materials Science, University of Patras
International
Prof. Jorge Ramírez
Universidad Politécnica de Madrid, Spain
Prof. D. Nieto Simavila
Universidad Politécnica de Madrid, Spain
Dr. A. Bocahut
Polymer Physics, Syensqo SA, France
Dr. S. Knippenberg
Battery Modeling and Simulation, Syensqo SA, Belgium
Current projects
Title: Modeling reaction-induced phase separation for the production of thermoplastic-toughened thermosets
Acronym: RIPS
Program: Industrial Project in Collaboration with Syensqo, USA
Funding Organization: Syensqo, USA
Role: Participating member
Implementation period: 1.11.2023 – 31/12/2024, extended to 31-12-2025
Title: Coarse-grained Modeling Investigations of Polymer Adhesion for Solid State Batteries
Acronym: CMIPASSB
Program: Industrial Project in Collaboration with SOLVAY, Italy
Funding Organization: SOLVAY, Italy
Role: Participating member
Implementation period: 1/12/2021 – 30/11/2023
Title: Multiscale Modeling for the Design of Antifouling Copolymers
Acronym: –
Program: Industrial Project in Collaboration with SOLVAY, France
Funding Organization: SOLVAY, France
Role: Participating member
Implementation period: 1/9/2019 – 31/5/2021
Title: Multiscale Simulations of Soft Matter Systems
Acronym: –
Program: Reward for participation in European programs by GSRT (Σ2006Σ01330025)
Funding Organization: General Secretariat for Research and Technology (GSRT)
Role: Participating member
Implementation period: 1/5/2018 – 31/12/2018
Title: Atomistic and Mesoscopic Simulations of the Interfacial Dynamics of Polymer Melts
Acronym: INTERF DYN
Program: Multiscale Simulations of Complex Polymer Systems (MuSiComPS)
Funding Organization: LIMMAT FOUNDATION, Zurich, Switzerland.
Role: Participating member
Implementation period: 1/8/2015 – 30/6/2019
Title: Thales – Graphene and nanocomposite Materials: manufacture, properties and applications
Acronym: –
Program: GRAPHENE FLAGSHIP (MIS 380389)
Funding Organization: General Secretariat for Research and Technology (GSRT).
Role: Participating member
Implementation period: 1/11/2014 – 30/4/2015
Title: Surface treatment of multicrystalline Silicon solar cells for improved efficiency
Acronym: STSSoC
Program: Collaboration 2011: Partnerships between industry and academia in targeted research and technology areas (11ΣΥΝ_7_427).
Funding Organization: General Secretariat for Research and Technology (GSRT).
Role: Participating member
Implementation period: 1/11/2014 – 30/4/2015
2024
- Sgouros, A.P.*; Michos, F. I.; Sigalas, M. M.; Kalosakas G. “Thermal Relaxation in Janus Transition Metal Dichalcogenide Bilayers.” Materials, 2024, 17, 4200.
DOI: 10.3390/ma17174200 - Revelas, C.J.‡; Sgouros, A.P.‡; Lakkas, A.T.; Theodorou, D. N.* “Tailoring Nanoparticle Orientation in Polymer Matrices via Nonuniform Grafting: Implications for Nanoparticle Dispersions and Self-Assembled Nanocomposite Morphologies.” ACS Appl. Nano Mater., 2024, 7, 16, 19329.
DOI: 10.1021/acsanm.4c03229 - Sgouros, A.P.*; Theodorou, D.N. “Development of a Meshless kernel-based Scheme for Particle-Field Brownian Dynamics Simulations.” J. Phys. Chem. B 2024, 128, 28, 6907.
DOI: 10.1021/acs.jpcb.4c01441 - Sgouros, A.P.*; Drougkas, E.; Kallivokas, S.V.; Theodorou, D.N. “Buckling kinetics of graphene membranes under uniaxial compression.” PRE, 2024, 104, 23001.
DOI: 10.1103/PhysRevE.109.L023001
2023
- Revelas, C.J.‡; Sgouros, A.P.‡; Lakkas, A.T.; Theodorou, D. N.* “Addressing Nanocomposite Systems via 3D-SCFT: Assessment of Smearing Approximation and Irregular Grafting Distributions.” Macromolecules 2023, 56, 1731.
DOI: 10.1021/acs.macromol.2c02474 - Sgouros, A.P.*; Theodorou, D.N.*“Addressing the Folding of Intermolecular Springs in Particle Simulations: Fixed Image Convention.” Computation 2023, 11, 106
DOI: 10.3390/computation11060106
2022
- Sgouros, A.P.‡; Revelas, C.J.‡; Lakkas, A.T.; Theodorou, D. N.* “Solvation Free Energy of Dilute Grafted (Nano)particles in Polymer Melts via Self-Consistent Field Theory.” J. Phys. Chem. B 2022, 126, 38, 7454.
DOI: 10.1021/acs.jpcb.2c05306 - Kanistras, N.‡; Sgouros, A.P.‡; Kalosakas, G.; Sigalas, M.M.* “Delayed Thermal Relaxation in Lateral Heterostructures of Transition-Metal Dichalcogenides.” J. Phys. Chem. C 2022, 126, 15, 6815.
DOI: 10.1021/acs.jpcc.2c00789
2021
- Sgouros, A.P.; Knippenberg, S.; Guillaume, M.; Theodorou, D.N.* “Multiscale simulations of polyzwitterions in aqueous bulk solutions and brush array configurations.” Soft Matter 2021, 17, 10873.
DOI: 10.1039/d1sm01255j - Revelas, C.J.‡; Sgouros, A.P.*‡; Lakkas, A.T.; Theodorou, D.N.* “RuSseL : A Self-Consistent Field Theory Code for Interphases, Inhomogeneous Polymer.” Computation 2021, 9, 57.
DOI: 10.3390/computation9050057 - Sgouros, A.P.*‡; Revelas, C.J.‡; Lakkas, A.T.; Theodorou, D.N.* “Potential of Mean Force between Bare or Grafted Silica/Polystyrene Surfaces from Self-Consistent Field Theory.” Polymers 2021, 13, 1197.
DOI: 10.3390/polym13081197 - Lakkas, A.T.‡; Sgouros, A.P.‡; Revelas, C.J.‡; Theodorou, D.N.* “Structure and Thermodynamics of Grafted Silica/Polystyrene Nanocomposites Investigated Through Self-Consistent Field Theory.” Soft Matter 2021, 17, 4077–4097.
DOI: 10.1039/D1SM00078K - Sgouros, A.P.; Tsagkalakis, D.S.; Theodorou, D.N.* “Effect of Surface Nanopatterning on Slip : The Case of Couette Flow of Long-Chain Polyethylene Melt Flowing Past Gold Surfaces.” J. Phys. Chem. B 2021, 125, 6681–6696.
DOI: 10.1021/acs.jpcb.1c02546 - Sgouros, A.P.; Karantagli, E.; Sigalas, M.M.* “Reflectivity Reduction of Nanopatterned c-Si Solar Cells with Antireflective Coatings Exposed to a Wide Range of Incidence Angles.” Photonics Nanostructures – Fundam. Appl. 2021, 43, 100893.
DOI: 10.1016/j.photonics.2020.100893 - Sgouros, A.P.; Androulidakis, C.; Tsoukleri, G.; Kalosakas, G.; Delikoukos, N.; Signetti, S.; Pugno, N.M.; Parthenios, J.; Galiotis, C.; Papagelis, K.* “Efficient Mechanical Stress Transfer in Multilayer Graphene with a Ladder-like Architecture.” Appl. Mater. Interfaces 2021, 13, 4473–4484.
DOI: 10.1021/acsami.0c18774 - Philippas, A.P.; Sgouros, A.P., Megariotis, G.; Theodorou, D.N. “Mesoscopic Simulations of Star Polyethylene Melts at Equilibrium and under Steady Shear Flow.” AIP Conf. Proc. 2021, 2343, 130003.
DOI: 10.1063/5.0047757 - Revelas, C.J.; Sgouros, A.P.; Lakkas, A.T.; Theodorou, D.N. “A Three-Dimensional Finite Element Methodology for Addressing Heterogeneous Polymer Systems with Simulations Based on Self-Consistent Field Theory.” AIP Conf. Proc. 2021, 2343, 130002.
DOI: 10.1063/5.0047729 - Evangelou, N.; Megariotis, G.; Sgouros, A.P.; Vogiatzis, G.G.; Romanos A. Nikolaos; Theodorou, D.N. “Coarse-Grained Simulations of Bidisperse Polymer Melts.” AIP Conf. Proc. 2021, 2343, 130008.
DOI: 10.1063/5.0047764
2020
- Kallivokas, V.S.‡; Sgouros, A.P.‡; Theodorou, D.N.* “Kinetic concepts and local failure in the interfacial shear strength of epoxy-graphene nanocomposites.” PRE – Rapid Communications, 2020, 102, 30501.
DOI: 10.1103/PhysRevE.102.030501 - Simavilla, N.D.; Sgouros, A.P.; Vogiatzis, G.G.; Tzoumanecas, C.; Georgilas, V.; Verbeeten, M.H.W; Theodorou, D. N.* “A Molecular Dynamics Test of the Stress-Thermal Rule in Polyethylene and Polystyrene Entangled Melts.” Macromolecules, 2020, 53, 789-802.
DOI: 10.1021/acs.macromol.9b02088 - Sgouros, A.P; Theodorou, D.N.*; “Atomistic Simulations of Long-Chain Polyethylene Melts Flowing Past Gold Surfaces: Structure and Wall-Slip.” Molecular Physics 2020, 118, 1706775.
DOI: 10.1080/00268976.2019.1706775
2019
- Sgouros, A.P.; Vogiatzis, G.G.; Megariotis, G.; Tzoumanekas, C.; Theodorou, D.N.* “Multiscale Simulations of Graphite-Capped Polyethylene Melts: Brownian Dynamics/Kinetic Monte Carlo Compared to Atomistic Calculations and Experiment.” Macromolecules, 2019, 52, 7503-7523.
DOI: 10.1021/acs.macromol.9b01379 - Lakkas, A.T.; Sgouros, A.P.; Theodorou, D.N.*; “Self-Consistent Field Theory Coupled with Square Gradient Theory of Free Surfaces of Molten Polymers and Compared to Atomistic Simulations and Experiment.” Macromolecules, 2019 52, 5337-5356.
DOI: 10.1021/acs.macromol.9b00795 - Sgouros, A.P.‡; Konstantopoulou, S.‡; Kalosakas, G.; Sigalas, M.M.*; “Temperature profiles and thermal conductivities of nanostructured transition metal dichalcogenides.” Int. J. Heat Mass Transf., 2019 140, 579-586.
DOI: 10.1016/j.ijheatmasstransfer.2019.06.026 - Kallivokas, V.S.; Sgouros, A.P.; Theodorou, D.N.* “Molecular Dynamics Simulations of EPON-862/DETDA Epoxy Networks: Structure, Topology, Elastic Constants, and Local Dynamics.” Soft Matter, 2019, 15, 721-733.
DOI: 10.1039/C8SM02071J
2018
- Sgouros, A.P.; Lakkas, A.T.; Megariotis, G.; Theodorou, D.N.* “Mesoscopic Simulations of Free Surfaces of Molten Polyethylene: Brownian Dynamics/Kinetic Monte Carlo Coupled with Square Gradient Theory and Compared to Atomistic Calculations and Experiment.” Macromolecules, 2018, 51, 9798-9815.
DOI: 10.1021/acs.macromol.8b01873 - Megariotis, G.; Vogiatzis, G.; Sgouros, A.P.; Theodorou, D.N.* “Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code.” Polymers, 2018, 10, 1156.
DOI: 10.3390/polym10101156 - Sgouros, A.P.; Kalosakas, G.; Papagelis, K.; Galiotis, C.* “Compressive response and buckling of graphene nanoribbons.” Sci. Rep. 2018, 8, 9593.
DOI: 10.1038/s41598-018-27808-0
2017
- Sgouros, A.P.; Vogiatzis, G.G.; Kritikos, G.; Boziki, A.; Nikolakopoulou, A.; Liveris, D.; Theodorou, D.N.* “Molecular Simulations of Free and Graphite Capped Polyethylene Films: Estimation of the Interfacial Free Energies.” Macromolecules, 2017, 50, 8827-44.
DOI: 10.1021/acs.macromol.7b01808 - Sgouros, A.P.; Megariotis, G.; Theodorou, D.N.* “Slip-spring model for the Linear and Nonlinear Viscoelastic Properties of Molten Polyethylene Derived from Atomistic Simulations.” Macromolecules, 2017, 50, 4524-41.
DOI: 10.1021/acs.macromol.7b00694 - Konstantopoulou, A.; Sgouros, A.P.; Sigalas, M.M.* “Computational Study of Phononic resonators and waveguides in monolayer transition metal dichalcogenides.” RSC PCCP, 2017, 19, 8082-8090.
DOI: 10.1039/C7CP00155J
2016
- Kritikos, G.; Sgouros, A.P.; Vogiatzis, G.G.; Theodorou, D.N. “Molecular Dynamics Study of Polyethylene under Extreme Confinement.” J. Phys. Conf. Ser. 2016, 732, 012012.
DOI: 10.1088/1742-6596/738/1/012012 - Michos, F. I.; Sgouros, A.P.; Sigalas, M. M.* “Ab initio study of Boron and Aluminum Hydrides nanoparticles.” Int. J. Hydrog. Energy, 2016, 41, 20210-16.
DOI: 10.1016/j.ijhydene.2016.09.011 - Sgouros, A.P.; Kalosakas, G.; Galiotis, C.; Papagelis, K. “Uniaxial Compression of suspended single and multilayer graphenes.” 2D Mater. 2016, 3, 025033.
DOI: 10.1088/2053-1583/3/2/025033 - Koukaras, E.N.; Sgouros, A.P.; Sigalas, M.M.* “Fully Hydrogenated Beryllium Nanoclusters.” J. Am. Chem. Soc, 2016, 138, 3218-3227.
DOI: 10.1021/jacs.6b00135
2015
- Sgouros, A.P.; Sigalas, M.M.* “Nanoscale Phononic Waveguides and Resonators in the <111> surface of 3C-GeSi.” J. Surf. Interf., 2015, 138, 3218-3227.
DOI: 10.1166/jsim.2015.1078 - Sgouros, A.P.; Kalosakas, G.; Sigalas, M.M.; Papagelis, K.* “Exotic carbon nanostructures obtained through controllable defect engineering.” RSC adv. 2015, 5, 39930-39937.
DOI: 10.1039/C5RA04831A
2014
- Sgouros, A.P.; Neupane, M.R.; Sigalas, M.M.*; Aravantinos-Zafiris, A.; Lake, R.K. “Nanoscale Phononic Interconnects in THz frequencies.” RSC PCCP, 2014, 16, 23355-64.
DOI: 10.1039/C4CP02328E - Sgouros, A.P.; Sigalas, M.M.; Papagelis, K.; Kalosakas, G.* “Transforming graphene nanoribbons to nanotubes by use of point defects.” J. Phys.: Condens. Matt. 2014, 26, 125301.
DOI: 10.1088/0953-8984/26/12/125301
2012
- Sgouros, A.P.; Sigalas, M.M.*; Kalosakas, G.; Papagelis, K.; Papanicolaou, N.I. “Phononic band gap engineering in graphene.” J. Appl. Phys. 2012, 112, 094307.
DOI: 10.1063/1.4763479
