Project description
Computational modelling leads to rational design
Mathematical models, simulations and big data algorithms enable us to see and predict the evolution of dynamic systems of interest within complex parameter spaces. The prediction of the behaviour of polymer nanocomposites (PNC), directly from their molecular structure, is one of these spaces. These materials hold great promise for novel devices and technologies in many fields, yet exploiting their potential requires the ability to design rationally, from atoms and molecules to bulk materials. The EU-funded NANOMEC project is developing hierarchical computational methods across scales, involving molecular simulations and continuum modelling (homogenisation) approaches, that could provide insight into unusual and exotic properties and behaviours of PNC that can be harnessed with targeted design.
Objective
The development of polymer nanocomposites (PNCs) for novel applications has attracted considerable interest in recent years, due to the enhanced properties of PNCs, including mechanical rigidity, stiffness and toughness, electrical and thermal conductivity, etc. These superior properties, coupled with the fact that PNCs are environmentally friendly, offer unique design possibilities for creating functional materials for emerging applications. Predicting and tuning the properties of PNCs from their molecular structure is a grand challenge, due to the complexity of the polymer/solid interfaces, and the multiple spatiotemporal scales associated with PNCs.
This project addresses these challenges by proposing a multiscale computational methodology to predict the mechanical properties of PNCs, which involves microscopic simulations, homogenization approaches and continuum models. First, detailed atomistic molecular dynamics simulations will be performed on prototypical PNC systems with a few NPs. Then, results from the atomistic simulations will be used to parameterize homogenized continuum mechanical models, obtaining the mechanical properties of large-scale realistic systems by up-scaling towards the continuum limit. The whole approach will be applied and extended to various settings, with emphasis on non-classical effective properties, such as negative Poisson ratios and chiral effects, using various types of NPs to reinforce the polymeric matrix, determining optimal designs that lead non-classical properties, as well as introducing the effect of viscosity to study long-memory effects in PNCs via a generalized homogenization methodology.
All the above will be completed in a leading multi-disciplinary computational modeling research group. Complement by a well-planned training program, the proposed work will expand applicant’s experience, research competencies and professional networks, enhancing the development of his career as an independent researcher.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences mathematics applied mathematics dynamical systems
- natural sciences chemical sciences polymer sciences
- natural sciences computer and information sciences computational science multiphysics
- engineering and technology materials engineering nanocomposites
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions
MAIN PROGRAMME
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H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
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Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) H2020-MSCA-IF-2020
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
2121 NICOSIA
Cyprus
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.