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