Modeling and Simulation for Engineering Applications

Informations projet

SimEA

N° de convention de subvention: 810660

DOI

10.3030/810660

Projet clôturé

Date de signature de la CE 8 Juin 2018

Date de début 1 Janvier 2019

Date de fin 30 Septembre 2024

Financé au titre de

• Establishing ‚ERA Chairs’

Coût total

€ 2 499 250,00

Contribution de l’UE

€ 2 499 250,00

Coordonné par

THE CYPRUS INSTITUTE
Cyprus

CORDIS fournit des liens vers les livrables publics et les publications des projets HORIZON.

Les liens vers les livrables et les publications des projets du 7e PC, ainsi que les liens vers certains types de résultats spécifiques tels que les jeux de données et les logiciels, sont récupérés dynamiquement sur OpenAIRE .

Livrables

Websites, patent fillings, videos etc. (1)

Project online presence

Upon approval of the project, the webpage and social media accounts will be activated.

Documents, reports (12)

Interim report on dissemination and exploitation activities

A report and update of the activities envisioned in the Plan for Exploitation and Dissemination of Results

Draft plan for exploitation and dissemination of results

The draft plan for exploitation and dissemination of results included in the proposal will be updated by the appointed ERA Chair.

Final report on research activities and results

An update of the interim report, including also PhD students accomplishments, postdocs placement and career development and collaborative projects with industry.

Final report on industry/government engagement and training

The report will follow-up the industry and government engagement, co-supervision of projects, visitors, training and industry events participation and outcomes.

Intermediate report on training events and Industry Week

The report will include detailed descriptions of the agenda, the outcomes, the impact and further implementation plans of the first two years of operation of the Industry Week and training program.

Final report on MIO accomplishments

The report will assess the effectiveness of the MIO, while referring to remaining challenges and the road forward.

Interim report on industry and government engagement

This report will document the utilization of infrastructure by industry and government and the uptake on the expertise of the ERA Chair and the center in general

Report on activities resulting from existing and newly established networks

A report on new projects and activities that have emerged or are being planned with NCSA, JSC and SESAME as well as with other institutions world-wide.

Interim report on research activities and results

This will report on the research projects and scientific deliverables that will be defined by the ERA Chair.

Events

Report containing information (title, date, location, content) on significant events (conferences, seminars, workshops, training events, industry weeks) which will be organised by the project, submitted and updated on an annual basis.

Evolution of the publications in high impact journals in the relevant research fields

Introduce in the reporting tool on the Participant portal of the project peer-reviewed publications (in the particular field of research) of the coordinating entity during the three years preceding the start date of the project. The deliverable will be a one-page statement that the task has been completed.

Final Report on dissemination and exploitation activities

A final report on the activities carried out compared to the latest Plan for Exploitation and Dissemination of Results.

Publications

Peer reviewed articles (46)

Polybutadiene Copolymers via Atomistic and Systematic Coarse-Grained Simulations

Auteurs: Anastassia Rissanou Antonis Chazirakis Patrycja Polinska Craig Burkhart Manolis Doxastakis Vagelis Harmandaris
Publié dans: Macromolecules, Numéro 55/1, 2022, Page(s) 224–240, ISSN 0024-9297
Éditeur: American Chemical Society
DOI: 10.1021/acs.macromol.1c01939

Predicting mechanical heterogeneity in glassy polymer nanocomposites via an inverse computational approach based on atomistic molecular simulations and homogenization methods

Auteurs: Malak Barakat, Hilal Reda, Panayiota Katsamba, Hassan Shraim, Vagelis Harmandaris
Publié dans: Mechanics of Materials, Numéro 197, 2024, Page(s) 105082, ISSN 0167-6636
Éditeur: Elsevier BV
DOI: 10.1016/j.mechmat.2024.105082

Structure and Dynamics of a Polybutadiene Melt Confined between Alumina Substrates

Auteurs: Nikolaos Patsalidis, George Papamokos, George Floudas, Vagelis Harmandaris
Publié dans: Macromolecules, Numéro 56, 2023, Page(s) 6552-6564, ISSN 0024-9297
Éditeur: American Chemical Society
DOI: 10.1021/acs.macromol.3c01037

Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations

Auteurs: Mohsen Doust Mohammadi, Nikolaos Patsalidis, Somnath Bhowmick, Vagelis A Harmandaris, George Biskos
Publié dans: RSC Advances, Numéro 13, 2024, Page(s) 18014-18024, ISSN 2046-2069
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d3ra01717f

Hybrid AI-Analytical Modeling of Droplet Dynamics on Inclined Heterogeneous Surfaces

Auteurs: Andreas D. Demou, Nikos Savva
Publié dans: Mathematics, Numéro 12, 2024, Page(s) 1188, ISSN 2227-7390
Éditeur: MDPI
DOI: 10.3390/math12081188

Revealing the Role of Chain Conformations on the Origin of the Mechanical Reinforcement in Glassy Polymer Nanocomposites

Auteurs: Hilal Reda, Anthony Chazirakis, Alireza Foroozani Behbahani, Nikos Savva, Vagelis Harmandaris
Publié dans: Nano Letters, Numéro 24, 2024, Page(s) 148-155, ISSN 1530-6984
Éditeur: American Chemical Society
DOI: 10.1021/acs.nanolett.3c03491

Dynamics of Polymer Chains in Poly(ethylene oxide)/Silica Nanocomposites via a Combined Computational and Experimental Approach

Auteurs: Albert J. Power, Hellen Papananou, Anastassia N. Rissanou, Massimiliano Labardi, Kiriaki Chrissopoulou, Vagelis Harmandaris, Spiros H. Anastasiadis
Publié dans: The Journal of Physical Chemistry B, Numéro 126, 2023, Page(s) 7745-7760, ISSN 1520-6106
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcb.2c04325

Unraveling the Effect of Strain Rate and Temperature on the Heterogeneous Mechanical Behavior of Polymer Nanocomposites via Atomistic Simulations and Continuum Models

Auteurs: Ali A. Youssef, Hilal Reda, Vagelis Harmandaris
Publié dans: Polymers, Numéro 16, 2024, Page(s) 2530, ISSN 2073-4360
Éditeur: MDPI
DOI: 10.3390/polym16172530

Modeling the evolution of COVID-19 via compartmental and particle-based approaches: Application to the Cyprus case

Auteurs: Constantia Alexandrou, Vangelis Harmandaris, Anastasios Irakleous, Giannis Koutsou, Nikos Savva
Publié dans: PLOS ONE, Numéro 16, 2021, Page(s) e0250709, ISSN 1932-6203
Éditeur: Public Library of Science
DOI: 10.1371/journal.pone.0250709

Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-Grained, and Slip-Spring Simulations

Auteurs: Alireza F. Behbahani, Ludwig Schneider, Anastassia Rissanou, Anthony Chazirakis, Petra Bačová, Pritam Kumar Jana, Wei Li, Manolis Doxastakis, Patrycja Polińska, Craig Burkhart, Marcus Müller, Vagelis A. Harmandaris
Publié dans: Macromolecules, Numéro 54/6, 2021, Page(s) 2740-2762, ISSN 0024-9297
Éditeur: American Chemical Society
DOI: 10.1021/acs.macromol.0c02583

Mechanical Behavior of Polymer Nanocomposites via Atomistic Simulations: Conformational Heterogeneity and the Role of Strain Rate

Auteurs: Hilal Reda, Anthony Chazirakis, Albert J. Power, Vagelis Harmandaris
Publié dans: The Journal of Physical Chemistry B, Numéro 126, 2023, Page(s) 7429-7444, ISSN 1520-6106
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcb.2c04597

Heterogeneous Glass Transition Behavior of Poly(Ethylene oxide)/Silica Nanocomposites via Atomistic MD Simulations

Auteurs: Ioannis Tanis, Albert J. Power, Antony Chazirakis, Vagelis A. Harmandaris
Publié dans: Macromolecules, Numéro 56, 2023, Page(s) 5482-5489, ISSN 0024-9297
Éditeur: American Chemical Society
DOI: 10.1021/acs.macromol.3c00593

Local viscoelastic properties and shear stress propagation in bulk and confined polymer melts and low-molecular weight liquids

Auteurs: Alireza F. Behbahani, Petra Bačová, Patrycja Polińska, Craig Burkhart, Manolis Doxastakis, Vagelis Harmandaris
Publié dans: Physical Review Research, Numéro 6, 2024, Page(s) 023161, ISSN 2643-1564
Éditeur: American Physical Society
DOI: 10.1103/physrevresearch.6.023161

Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Metal Gold Nanoparticles

Auteurs: Albert J. Power, Ioannis N. Remediakis, Vagelis Harmandaris
Publié dans: Polymers, Numéro 13/4, 2021, Page(s) 541, ISSN 2073-4360
Éditeur: MDPI
DOI: 10.3390/polym13040541

Structure and Thermal Stability of wtRop and RM6 Proteins through All-atom Molecular Dynamics Simulations and Experiments

Auteurs: Maria Arnittali, Anastassia N. Rissanou, Maria Amprazi, Michael Kokkinidis and and Vagelis Harmandaris
Publié dans: International Journal of Molecular Sciences, Numéro 22/11, 2021, Page(s) 5931, ISSN 1422-0067
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms22115931

Investigating the complexation propensity of self-assembling dipeptides with the anticancer peptide-drug Bortezomib: a computational study

Auteurs: Peter Divanach, Eirini Fanouraki, Anna Mitraki, Vagelis Harmandaris, Anastassia N. Rissanou
Publié dans: Soft Matter, Numéro 19, 2024, Page(s) 8684-8697, ISSN 1744-683X
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d3sm00930k

Gradient of mechanical properties in polymer nanocomposites: From atomistic scale to the strain gradient effective continuum

Auteurs: Hilal Reda, Anthony Chazirakis, Nikos Savva, Jean-François Ganghoffer, Vangelis Harmandaris
Publié dans: International Journal of Solids and Structures, Numéro 256, 2024, Page(s) 111977, ISSN 0020-7683
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.ijsolstr.2022.111977

Size and Shape Characteristics of Polystyrene and Poly(ethylene oxide) Star Polymer Melts Studied By Atomistic Simulations

Auteurs: Eirini Gkolfi, Petra Bačová, Vagelis Harmandaris
Publié dans: Macromolecular Theory and Simulations, Numéro 30, 2023, ISSN 1022-1344
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/mats.202000067

Relaxation dynamics of a liquid in the vicinity of an attractive surface: The process of escaping from the surface

Auteurs: Alireza F. Behbahani, Vagelis Harmandaris
Publié dans: The Journal of Chemical Physics, Numéro 161, 2024, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0231689

Conformations and Dynamics of Polymer Chains in Cis and Trans Polybutadiene/Silica Nanocomposites through Atomistic Simulations: From the Unentangled to the Entangled Regime

Auteurs: Alireza F. Behbahani, Anastassia Rissanou, Giorgos Kritikos, Manolis Doxastakis, Craig Burkhart, Patrycja Polińska, Vagelis A. Harmandaris
Publié dans: Macromolecules, Numéro 53/15, 2020, Page(s) 6173-6189, ISSN 0024-9297
Éditeur: American Chemical Society
DOI: 10.1021/acs.macromol.0c01030

From Order to Disorder of Alkanethiol Self-Assembled Monolayers on Complex Au (211), (221), and (311) Surfaces: Impact of the Substrate

Auteurs: Dimitrios Stefanakis*, Vangelis Harmandaris*, Georgios Kopidakis, Ioannis Remediakis
Publié dans: The Journal of Physical Chemistry C, Numéro 125/6, 2021, Page(s) 3495–3508, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.0c08328

Droplet motion on chemically heterogeneous substrates with mass transfer. I. Two-dimensional dynamics

Auteurs: Danny Groves, Nikos Savva
Publié dans: Physical Review Fluids, Numéro 6, 2021, Page(s) 123601, ISSN 2469-990X
Éditeur: APS
DOI: 10.1103/physrevfluids.6.123601

Slender phoretic loops and knots

Auteurs: Panayiota Katsamba, Matthew D. Butler, Lyndon Koens, Thomas D. Montenegro-Johnson
Publié dans: Physical Review Fluids, Numéro 9, 2024, ISSN 2469-990X
Éditeur: American Physical Society
DOI: 10.1103/physrevfluids.9.054201

Dynamical heterogeneities in non-entangled polystyrene and poly(ethylene oxide) star melts

Auteurs: P. Bačová, E. Gkolfi, L. G. D. Hawke and V. Harmandaris
Publié dans: Physics of Fluids, Numéro 32/12, 2020, Page(s) 127117, ISSN 1070-6631
Éditeur: American Institute of Physics
DOI: 10.1063/5.0031856

Data-driven uncertainty quantification for systematic coarse-grained models

Auteurs: Tangxin Jin, Anthony Chazirakis, Evangelia Kalligiannaki, Vagelis Harmandaris, Markos A. Katsoulakis
Publié dans: Soft Materials, Numéro 18, 2023, Page(s) 348-368, ISSN 1539-445X
Éditeur: Marcel Dekker Inc.
DOI: 10.1080/1539445x.2020.1765803

A methodology for determining the local mechanical properties of model atomistic glassy polymeric nanostructured materials

Auteurs: Hilal Reda, Anthony Chazirakis, Alireza F. Behbahani, Nikos Savva, Vagelis Harmandaris
Publié dans: MethodsX, Numéro 9, 2023, Page(s) 101931, ISSN 2215-0161
Éditeur: Elsevier
DOI: 10.1016/j.mex.2022.101931

Coupling between Polymer Conformations and Dynamics Near Amorphous Silica Surfaces: A Direct Insight from Atomistic Simulations

Auteurs: Petra Bačová, Wei Li, Alireza F. Behbahani, Craig Burkhart, Patrycja Polińska, Manolis Doxastakis, Vagelis Harmandaris
Publié dans: Nanomaterials, Numéro 11/8, 2021, Page(s) 2075, ISSN 2079-4991
Éditeur: MDPI
DOI: 10.3390/nano11082075

Structure of amino acid sequence-reversed wtRop protein: insights from atomistic molecular dynamics simulations

Auteurs: Maria Arnittali, Anastassia N. Rissanou, Aikaterini Kefala, Michael Kokkinidis, Vagelis Harmandaris
Publié dans: Journal of Biomolecular Structure and Dynamics, Numéro 42, 2024, Page(s) 9842-9856, ISSN 0739-1102
Éditeur: Adenine Press
DOI: 10.1080/07391102.2023.2252903

Droplet motion on chemically heterogeneous substrates with mass transfer. II. Three-dimensional dynamics

Auteurs: Nikos Savva, Danny Groves
Publié dans: Physical Review Fluids, Numéro 6, 2021, Page(s) 123602, ISSN 2469-990X
Éditeur: APS Physics
DOI: 10.1103/physrevfluids.6.123602

Investigating the mechanical performance of graphene reinforced polymer nanocomposites via atomistic and continuum simulation approaches

Auteurs: Malak Barakat, Hilal Reda, Anthony Chazirakis, Vagelis Harmandaris
Publié dans: Polymer, Numéro 286, 2023, Page(s) 126379, ISSN 0032-3861
Éditeur: Elsevier BV
DOI: 10.1016/j.polymer.2023.126379

AI-assisted modeling of capillary-driven droplet dynamics

Auteurs: Andreas D. Demou, Nikos Savva
Publié dans: Data-Centric Engineering, Numéro 4, 2023, ISSN 2632-6736
Éditeur: Cambridge University Press
DOI: 10.1017/dce.2023.19

Gradient of Segmental Dynamics in Stereoregular Poly(Methyl Methacrylate) Melts Confined between Pristine or Oxidized Graphene Sheets

Auteurs: Alireza F. Behbahani, Vagelis A. Harmandaris
Publié dans: Polymers, Numéro 13/5, 2021, Page(s) 830, ISSN 2073-4360
Éditeur: MDPI
DOI: 10.3390/polym13050830

Vulcanization Accelerators and Silica Coupling Agents in Polyisoprene Melts

Auteurs: Nikolaos Patsalidis, George J. Papakonstantopoulos, Jan Domurath, Patrycja Polińska, Craig Burkhart, Vagelis Harmandaris, Manolis Doxastakis
Publié dans: The Journal of Physical Chemistry B, Numéro 129, 2025, Page(s) 563-578, ISSN 1520-6106
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcb.4c07099

Bubble ascent and rupture in mud volcanoes

Auteurs: Maxwell L. Rudolph, Kirti Chandra Sahu, Nikos Savva, András Szilágyi, Zoltán Hórvölgyi, Péter Márton, Ádám Tajti, Károly Szép, Boglárka Balog, Manoj Kumar Tripathi, Harishankar Manikantan, Ferenc L. Forray, Michael Manga, Peter Hantz
Publié dans: Royal Society Open Science, Numéro 11, 2024, ISSN 2054-5703
Éditeur: Royal Society Open Science
DOI: 10.1098/rsos.231555

Deep convolutional neural networks for generating atomistic configurations of multi-component macromolecules from coarse-grained models

Auteurs: Eleftherios Christofi, Antonis Chazirakis, Charalambos Chrysostomou, Mihalis A. Nicolaou, Wei Li, Manolis Doxastakis, Vagelis A. Harmandaris
Publié dans: The Journal of Chemical Physics, Numéro 157, 2023, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0110322

Physics-Informed Deep Learning Approach for Reintroducing Atomic Detail in Coarse-Grained Configurations of Multiple Poly(lactic acid) Stereoisomers

Auteurs: Eleftherios Christofi, Petra Bačová, Vagelis A. Harmandaris
Publié dans: Journal of Chemical Information and Modeling, Numéro 64, 2024, Page(s) 1853-1867, ISSN 1549-9596
Éditeur: American Chemical Society
DOI: 10.1021/acs.jcim.3c01870

Temperature dependence of the dynamics and interfacial width in nanoconfined polymers via atomistic simulations

Auteurs: Nikolaos Patsalidis, George Papamokos, George Floudas, Vagelis Harmandaris
Publié dans: The Journal of Chemical Physics, Numéro 160, 2024, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0189652

Probing the Linear‐to‐Plastic Transition in Polymer Nanocomposites via Atomistic Simulations: The Role of Interphases

Auteurs: Hilal Reda, Panayiota Katsamba, Anthony Chazirakis, Vagelis Harmandaris
Publié dans: Macromolecular Rapid Communications, Numéro 45, 2024, ISSN 1022-1336
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/marc.202400612

Bottom-Up Transient Time Models in Coarse-Graining Molecular Systems

Auteurs: Georgia Baxevani, Vagelis Harmandaris, Evangelia Kalligiannaki, Ivi Tsantili
Publié dans: Multiscale Modeling & Simulation, Numéro 21, 2023, Page(s) 1746-1774, ISSN 1540-3459
Éditeur: Society for Industrial and Applied Mathematics
DOI: 10.1137/23m1548451

How Does the Number of Arms Affect the Properties of Mikto-Arm Stars in a Selective Oligomeric Matrix? Insights from Atomistic Simulations

Auteurs: Petra Bačová, Emmanouil Glynos, Spiros H. Anastasiadis, Vagelis Harmandaris
Publié dans: ACS Omega, Numéro 6/2, 2021, Page(s) 1138-1148, ISSN 2470-1343
Éditeur: ACS Publications
DOI: 10.1021/acsomega.0c04167

Mechanical properties of glassy polymer nanocomposites via atomistic and continuum models: The role of interphases

Auteurs: Hilal Reda Anthony Chazirakis Alireza F. Behbahani Nikos Savva Vangelis Harmandaris
Publié dans: Computer Methods in Applied Mechanics and Engineering, Numéro 395, 2022, Page(s) 114905, ISSN 0045-7825
Éditeur: Elsevier BV
DOI: 10.1016/j.cma.2022.114905

Soft Character of Star-Like Polymer Melts: From Linear-Like Chains to Impenetrable Nanoparticles

Auteurs: Petra Bačová, Eirini Gkolfi, Vagelis Harmandaris
Publié dans: Nano Letters, Numéro 23, 2023, Page(s) 1608-1614, ISSN 1530-6984
Éditeur: American Chemical Society
DOI: 10.1021/acs.nanolett.2c04213

Condensation dynamics on inclined heterogeneous substrates

Auteurs: P.-Y. Vrionis, Andreas D. Demou, Nikos Savva
Publié dans: International Journal of Thermofluids, Numéro 23, 2024, Page(s) 100782, ISSN 2666-2027
Éditeur: Elsevier
DOI: 10.1016/j.ijft.2024.100782

Mikto-Arm Stars as Soft-Patchy Particles: From Building Blocks to Mesoscopic Structures

Auteurs: Petra Bačová, Dimitris G. Mintis, Eirini Gkolfi, Vagelis Harmandaris
Publié dans: Polymers, Numéro 13/7, 2021, Page(s) 1114, ISSN 2073-4360
Éditeur: MDPI Publishers
DOI: 10.3390/polym13071114

Understanding the Interaction between Polybutadiene and Alumina via Density Functional Theory Calculations and Machine-Learned Atomistic Simulations

Auteurs: Nikolaos Patsalidis, George Papamokos, George Floudas, Vagelis Harmandaris
Publié dans: The Journal of Physical Chemistry C, Numéro 126, 2023, Page(s) 16792-16803, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.2c03630

Distribution of Mechanical Properties in Poly(ethylene oxide)/silica Nanocomposites via Atomistic Simulations: From the Glassy to the Liquid State

Auteurs: Hilal Reda, Ioannis Tanis, Vagelis Harmandaris
Publié dans: Macromolecules, Numéro 57, 2024, Page(s) 3967-3984, ISSN 0024-9297
Éditeur: American Chemical Society
DOI: 10.1021/acs.macromol.4c00537