Modeling and Simulation for Engineering Applications

Información del proyecto

SimEA

Identificador del acuerdo de subvención: 810660

DOI

10.3030/810660

Proyecto cerrado

Fecha de la firma de la CE 8 Junio 2018

Fecha de inicio 1 Enero 2019

Fecha de finalización 30 Septiembre 2024

Financiado con arreglo a

• Establishing ‚ERA Chairs’

Coste total

€ 2 499 250,00

Aportación de la UE

€ 2 499 250,00

Coordinado por

THE CYPRUS INSTITUTE
Cyprus

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Resultado final

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.

Publicaciones

Peer reviewed articles (46)

Polybutadiene Copolymers via Atomistic and Systematic Coarse-Grained Simulations

Autores: Anastassia Rissanou Antonis Chazirakis Patrycja Polinska Craig Burkhart Manolis Doxastakis Vagelis Harmandaris
Publicado en: Macromolecules, Edición 55/1, 2022, Página(s) 224–240, ISSN 0024-9297
Editor: 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

Autores: Malak Barakat, Hilal Reda, Panayiota Katsamba, Hassan Shraim, Vagelis Harmandaris
Publicado en: Mechanics of Materials, Edición 197, 2024, Página(s) 105082, ISSN 0167-6636
Editor: Elsevier BV
DOI: 10.1016/j.mechmat.2024.105082

Structure and Dynamics of a Polybutadiene Melt Confined between Alumina Substrates

Autores: Nikolaos Patsalidis, George Papamokos, George Floudas, Vagelis Harmandaris
Publicado en: Macromolecules, Edición 56, 2023, Página(s) 6552-6564, ISSN 0024-9297
Editor: 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

Autores: Mohsen Doust Mohammadi, Nikolaos Patsalidis, Somnath Bhowmick, Vagelis A Harmandaris, George Biskos
Publicado en: RSC Advances, Edición 13, 2024, Página(s) 18014-18024, ISSN 2046-2069
Editor: Royal Society of Chemistry
DOI: 10.1039/d3ra01717f

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

Autores: Andreas D. Demou, Nikos Savva
Publicado en: Mathematics, Edición 12, 2024, Página(s) 1188, ISSN 2227-7390
Editor: MDPI
DOI: 10.3390/math12081188

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

Autores: Hilal Reda, Anthony Chazirakis, Alireza Foroozani Behbahani, Nikos Savva, Vagelis Harmandaris
Publicado en: Nano Letters, Edición 24, 2024, Página(s) 148-155, ISSN 1530-6984
Editor: 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

Autores: Albert J. Power, Hellen Papananou, Anastassia N. Rissanou, Massimiliano Labardi, Kiriaki Chrissopoulou, Vagelis Harmandaris, Spiros H. Anastasiadis
Publicado en: The Journal of Physical Chemistry B, Edición 126, 2023, Página(s) 7745-7760, ISSN 1520-6106
Editor: 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

Autores: Ali A. Youssef, Hilal Reda, Vagelis Harmandaris
Publicado en: Polymers, Edición 16, 2024, Página(s) 2530, ISSN 2073-4360
Editor: MDPI
DOI: 10.3390/polym16172530

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

Autores: Constantia Alexandrou, Vangelis Harmandaris, Anastasios Irakleous, Giannis Koutsou, Nikos Savva
Publicado en: PLOS ONE, Edición 16, 2021, Página(s) e0250709, ISSN 1932-6203
Editor: 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

Autores: 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
Publicado en: Macromolecules, Edición 54/6, 2021, Página(s) 2740-2762, ISSN 0024-9297
Editor: 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

Autores: Hilal Reda, Anthony Chazirakis, Albert J. Power, Vagelis Harmandaris
Publicado en: The Journal of Physical Chemistry B, Edición 126, 2023, Página(s) 7429-7444, ISSN 1520-6106
Editor: American Chemical Society
DOI: 10.1021/acs.jpcb.2c04597

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

Autores: Ioannis Tanis, Albert J. Power, Antony Chazirakis, Vagelis A. Harmandaris
Publicado en: Macromolecules, Edición 56, 2023, Página(s) 5482-5489, ISSN 0024-9297
Editor: 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

Autores: Alireza F. Behbahani, Petra Bačová, Patrycja Polińska, Craig Burkhart, Manolis Doxastakis, Vagelis Harmandaris
Publicado en: Physical Review Research, Edición 6, 2024, Página(s) 023161, ISSN 2643-1564
Editor: American Physical Society
DOI: 10.1103/physrevresearch.6.023161

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

Autores: Albert J. Power, Ioannis N. Remediakis, Vagelis Harmandaris
Publicado en: Polymers, Edición 13/4, 2021, Página(s) 541, ISSN 2073-4360
Editor: MDPI
DOI: 10.3390/polym13040541

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

Autores: Maria Arnittali, Anastassia N. Rissanou, Maria Amprazi, Michael Kokkinidis and and Vagelis Harmandaris
Publicado en: International Journal of Molecular Sciences, Edición 22/11, 2021, Página(s) 5931, ISSN 1422-0067
Editor: 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

Autores: Peter Divanach, Eirini Fanouraki, Anna Mitraki, Vagelis Harmandaris, Anastassia N. Rissanou
Publicado en: Soft Matter, Edición 19, 2024, Página(s) 8684-8697, ISSN 1744-683X
Editor: Royal Society of Chemistry
DOI: 10.1039/d3sm00930k

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

Autores: Hilal Reda, Anthony Chazirakis, Nikos Savva, Jean-François Ganghoffer, Vangelis Harmandaris
Publicado en: International Journal of Solids and Structures, Edición 256, 2024, Página(s) 111977, ISSN 0020-7683
Editor: 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

Autores: Eirini Gkolfi, Petra Bačová, Vagelis Harmandaris
Publicado en: Macromolecular Theory and Simulations, Edición 30, 2023, ISSN 1022-1344
Editor: 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

Autores: Alireza F. Behbahani, Vagelis Harmandaris
Publicado en: The Journal of Chemical Physics, Edición 161, 2024, ISSN 0021-9606
Editor: 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

Autores: Alireza F. Behbahani, Anastassia Rissanou, Giorgos Kritikos, Manolis Doxastakis, Craig Burkhart, Patrycja Polińska, Vagelis A. Harmandaris
Publicado en: Macromolecules, Edición 53/15, 2020, Página(s) 6173-6189, ISSN 0024-9297
Editor: 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

Autores: Dimitrios Stefanakis*, Vangelis Harmandaris*, Georgios Kopidakis, Ioannis Remediakis
Publicado en: The Journal of Physical Chemistry C, Edición 125/6, 2021, Página(s) 3495–3508, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.0c08328

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

Autores: Danny Groves, Nikos Savva
Publicado en: Physical Review Fluids, Edición 6, 2021, Página(s) 123601, ISSN 2469-990X
Editor: APS
DOI: 10.1103/physrevfluids.6.123601

Slender phoretic loops and knots

Autores: Panayiota Katsamba, Matthew D. Butler, Lyndon Koens, Thomas D. Montenegro-Johnson
Publicado en: Physical Review Fluids, Edición 9, 2024, ISSN 2469-990X
Editor: American Physical Society
DOI: 10.1103/physrevfluids.9.054201

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

Autores: P. Bačová, E. Gkolfi, L. G. D. Hawke and V. Harmandaris
Publicado en: Physics of Fluids, Edición 32/12, 2020, Página(s) 127117, ISSN 1070-6631
Editor: American Institute of Physics
DOI: 10.1063/5.0031856

Data-driven uncertainty quantification for systematic coarse-grained models

Autores: Tangxin Jin, Anthony Chazirakis, Evangelia Kalligiannaki, Vagelis Harmandaris, Markos A. Katsoulakis
Publicado en: Soft Materials, Edición 18, 2023, Página(s) 348-368, ISSN 1539-445X
Editor: Marcel Dekker Inc.
DOI: 10.1080/1539445x.2020.1765803

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

Autores: Hilal Reda, Anthony Chazirakis, Alireza F. Behbahani, Nikos Savva, Vagelis Harmandaris
Publicado en: MethodsX, Edición 9, 2023, Página(s) 101931, ISSN 2215-0161
Editor: Elsevier
DOI: 10.1016/j.mex.2022.101931

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

Autores: Petra Bačová, Wei Li, Alireza F. Behbahani, Craig Burkhart, Patrycja Polińska, Manolis Doxastakis, Vagelis Harmandaris
Publicado en: Nanomaterials, Edición 11/8, 2021, Página(s) 2075, ISSN 2079-4991
Editor: MDPI
DOI: 10.3390/nano11082075

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

Autores: Maria Arnittali, Anastassia N. Rissanou, Aikaterini Kefala, Michael Kokkinidis, Vagelis Harmandaris
Publicado en: Journal of Biomolecular Structure and Dynamics, Edición 42, 2024, Página(s) 9842-9856, ISSN 0739-1102
Editor: Adenine Press
DOI: 10.1080/07391102.2023.2252903

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

Autores: Nikos Savva, Danny Groves
Publicado en: Physical Review Fluids, Edición 6, 2021, Página(s) 123602, ISSN 2469-990X
Editor: APS Physics
DOI: 10.1103/physrevfluids.6.123602

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

Autores: Malak Barakat, Hilal Reda, Anthony Chazirakis, Vagelis Harmandaris
Publicado en: Polymer, Edición 286, 2023, Página(s) 126379, ISSN 0032-3861
Editor: Elsevier BV
DOI: 10.1016/j.polymer.2023.126379

AI-assisted modeling of capillary-driven droplet dynamics

Autores: Andreas D. Demou, Nikos Savva
Publicado en: Data-Centric Engineering, Edición 4, 2023, ISSN 2632-6736
Editor: 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

Autores: Alireza F. Behbahani, Vagelis A. Harmandaris
Publicado en: Polymers, Edición 13/5, 2021, Página(s) 830, ISSN 2073-4360
Editor: MDPI
DOI: 10.3390/polym13050830

Vulcanization Accelerators and Silica Coupling Agents in Polyisoprene Melts

Autores: Nikolaos Patsalidis, George J. Papakonstantopoulos, Jan Domurath, Patrycja Polińska, Craig Burkhart, Vagelis Harmandaris, Manolis Doxastakis
Publicado en: The Journal of Physical Chemistry B, Edición 129, 2025, Página(s) 563-578, ISSN 1520-6106
Editor: American Chemical Society
DOI: 10.1021/acs.jpcb.4c07099

Bubble ascent and rupture in mud volcanoes

Autores: 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
Publicado en: Royal Society Open Science, Edición 11, 2024, ISSN 2054-5703
Editor: 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

Autores: Eleftherios Christofi, Antonis Chazirakis, Charalambos Chrysostomou, Mihalis A. Nicolaou, Wei Li, Manolis Doxastakis, Vagelis A. Harmandaris
Publicado en: The Journal of Chemical Physics, Edición 157, 2023, ISSN 0021-9606
Editor: 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

Autores: Eleftherios Christofi, Petra Bačová, Vagelis A. Harmandaris
Publicado en: Journal of Chemical Information and Modeling, Edición 64, 2024, Página(s) 1853-1867, ISSN 1549-9596
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.3c01870

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

Autores: Nikolaos Patsalidis, George Papamokos, George Floudas, Vagelis Harmandaris
Publicado en: The Journal of Chemical Physics, Edición 160, 2024, ISSN 0021-9606
Editor: 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

Autores: Hilal Reda, Panayiota Katsamba, Anthony Chazirakis, Vagelis Harmandaris
Publicado en: Macromolecular Rapid Communications, Edición 45, 2024, ISSN 1022-1336
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/marc.202400612

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

Autores: Georgia Baxevani, Vagelis Harmandaris, Evangelia Kalligiannaki, Ivi Tsantili
Publicado en: Multiscale Modeling & Simulation, Edición 21, 2023, Página(s) 1746-1774, ISSN 1540-3459
Editor: 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

Autores: Petra Bačová, Emmanouil Glynos, Spiros H. Anastasiadis, Vagelis Harmandaris
Publicado en: ACS Omega, Edición 6/2, 2021, Página(s) 1138-1148, ISSN 2470-1343
Editor: ACS Publications
DOI: 10.1021/acsomega.0c04167

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

Autores: Hilal Reda Anthony Chazirakis Alireza F. Behbahani Nikos Savva Vangelis Harmandaris
Publicado en: Computer Methods in Applied Mechanics and Engineering, Edición 395, 2022, Página(s) 114905, ISSN 0045-7825
Editor: Elsevier BV
DOI: 10.1016/j.cma.2022.114905

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

Autores: Petra Bačová, Eirini Gkolfi, Vagelis Harmandaris
Publicado en: Nano Letters, Edición 23, 2023, Página(s) 1608-1614, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.2c04213

Condensation dynamics on inclined heterogeneous substrates

Autores: P.-Y. Vrionis, Andreas D. Demou, Nikos Savva
Publicado en: International Journal of Thermofluids, Edición 23, 2024, Página(s) 100782, ISSN 2666-2027
Editor: Elsevier
DOI: 10.1016/j.ijft.2024.100782

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

Autores: Petra Bačová, Dimitris G. Mintis, Eirini Gkolfi, Vagelis Harmandaris
Publicado en: Polymers, Edición 13/7, 2021, Página(s) 1114, ISSN 2073-4360
Editor: MDPI Publishers
DOI: 10.3390/polym13071114

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

Autores: Nikolaos Patsalidis, George Papamokos, George Floudas, Vagelis Harmandaris
Publicado en: The Journal of Physical Chemistry C, Edición 126, 2023, Página(s) 16792-16803, ISSN 1932-7447
Editor: 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

Autores: Hilal Reda, Ioannis Tanis, Vagelis Harmandaris
Publicado en: Macromolecules, Edición 57, 2024, Página(s) 3967-3984, ISSN 0024-9297
Editor: American Chemical Society
DOI: 10.1021/acs.macromol.4c00537