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MODENA

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Project Details

Project details
MOdelling of morphology DEvelopment of micro- and NAnostructures

Work Packages Details


WP1
Nano-scale modelling and simulations
Lead beneficiary:UNITS
WP leader:Sabrina Pricl

The main goal of this WP is to gain a basic understanding of atomistic and nanostructure dynamics that affect macroscopic properties for the systems of interest (T)PU. The WP considers ab-initio quantum mechanics, atomistic simulations, and coarse grained atomistic simulations. All simulation methods pertaining to this WP are characterized by the existence of particles or agglomeration of particles interacting with different kind of forces. Furthermore, commercial and open source codes at the nano scales will be considered for the development of the simulation protocol and the best protocol/recipe and relevant SW will be identified.
The specific objectives are:

  1. Identification of open source and commercial codes to be used;
  2. Development of the computational recipes;
  3. Identification of properties to be stored in the data base;
  4. Analysis of the protocols for interfacing the open source and commercial codes with the orchestrator. (Validation will be carried out in WP6.)

WP2
Meso-scale modelling and simulations
Lead beneficiary:VSCHT
WP leader:Juraj Kosek

The main goal of this WP is to gain a basic understanding of mesoscale dynamics that affect macroscopic properties for the systems of interest (T)PU. The WP considers foam evolution based on the initial dispersion of the reaction components and air, bubble initiation and coalescence, solidification of the polymer walls and their hard/soft-domain morphology, cell wall drainage and rupture mechanics. All simulation methods are using information generated by the nano-scale computations (WP1) and generate information for the macro scale simulations WP3. All simulation methods pertaining to this WP are characterized by the existence of both coarse-grained particle interaction concepts and thermodynamically consistent continuous models. Furthermore, commercial and open source codes at the meso scales will be considered for the development of the simulation protocol and the best protocol/recipe and relevant SW will be identified.
The specific objectives are:

  1. Identification of open source and commercial codes to be used;
  2. Development of the computational recipes;
  3. Identification of properties to be stored in the data base;
  4. Analysis of the protocols for interfacing the open source and commercial codes with the orchestrator.
  5. Development of refined models pertaining to PU. (Validation will be carried out in WP6.)

WP3
Macro-scale modelling and simulations
Lead beneficiary:TUE
WP leader:P.D.Anderson

The main goal of this WP is to gain a basic understanding of macroscale dynamics as it is affected by the meso and nano scale behaviour and properties for (T)PU. The WP simulates the performance of the device/system by modelling the interaction of the different materials according to the device structure and operating conditions. One of the most important issues in computational materials research, which holds particular challenges for polymer materials, is multiscale simulation—the bridging of length and time scales and the linking of computational methods to predict macroscopic properties and behaviour from fundamental molecular processes. In particular in this WP the macro-scale fluid dynamics simulations will be performed for PU foams including nanodispersions. To this end input is needed from the micro and meso scale coming from WPs 1,2. Specific objectives are to derive rheological models for these multi-scale systems and in the end connect them with structure-relation properties to make predictions of the macroscopic properties (mechanical, thermal, acoustic, electrical). To complete these objectives the following tasks are defined.
Specific objectives are:

  1. Development of the computational recipes;
  2. Identification of properties to be stored in the data base;
  3. Analysis of the protocols for interfacing the open source and commercial codes with the orchestrator.
  4. Development of refined models pertaining to PU. (Validation will be carried out in WP6).

WP4
Scale interactions
Lead beneficiary:NTNU
WP leader:Heinz Preisig

This work package is to define the interaction protocols that link the various bits and pieces of heavy computational code together. This requires deep insight into all the used packages and code, the data being used and generated, the solutions methods being applied. The latter will generate most of the information required to define the forward mapping, whilst the backward mapping is a much more open field and requires more work on the methodology and it implementation.
Specific objectives are:

  1. Establish a unifying framework for the representation of models that form the link between two adjacent models integrating scales thus provide forward mapping.
  2. Implement a nonlinear design of experiments procedure that through the use of the unifying framework provides scale-downwards coupling through the backwards mapping.
  3. Establish a framework for nonlinear design of experiments that through the use of the forward-mapping models provide scale-downwards coupling thus implementing backward mapping.
  4. Support the consecutive construction of surrogate models.

WP5
Software Development
Lead beneficiary:WIKKI
WP leader:Henrik Rusche

  1. Identification of suitable public domain which should be integrated into the software framework.
  2. Implementation of orchestrator (workflow execution and scheduling, optimisation) and underlying database structure. The database is used to store and exchange models and their respective parameters.
  3. Implementation of model based design of experiments and parameter estimation framework.
  4. Implementation of interfacing library. This software library is called by the recipes or adaptors embedded in the target software in order to evaluate or link models as well as retrieve or submit model parameters to the database.
  5. Implementation of recipes and adaptors which drive and connect the target software to the orchestrator and database (through the interfacing library).
  6. Testing of the software framework on simple test cases.
  7. Software Documentation.

WP6
Validation and proof of principles
Lead beneficiary:BASF
WP leader:Andreas Daiss

It is the overall goal of this work-package to validate the overall MoDeNa orchestrator and to proof its usability and efficiency in an industrial environment. Both validation and proof principles will be performed for the example manufacturing processes of thermoplastic compact polyurethane (TPU), closed cell rigid and open cell flexible PU foams. Therefore experimental data will be provided, e.g. for reaction kinetics, rheology and product morphologies for different recipes and processing conditions.
Specific objectives are:

  • Collection of experimental data for validation of single models.
  • Running, testing and validation of single models.
  • Collection of experimental data for the validation of overall MoDeNa orchestrator.
  • Running, testing, validation and proof of principles for overall MoDeNa orchestrator.

WP7
Dissemination, exploitation
Lead beneficiary:POLITO
WP leader:Daniele Marchisio

The main objective of this work-package is to disseminate the obtained results to the outside world, communicate and interact with the other consortia working in similar areas, provide internal training for the consortium and create a platform (including e-learning tools) for supporting future users. Requirements on protection of IP-rights of all partners and open-source solutions for software will be taken into account.
Specific objectives are:

  1. Disseminate project results via Internet, scientific and engineering domains and other consortia.
  2. Effectuate knowledge transfer through the development of supportive materials.
  3. Exploit RTD results.
  4. Effectuate long-term standardization.

WP8
RTD-coordination
Lead beneficiary:UNITS
WP leader:Sabrina Pricl

The primary aim of this work-package is the adequate coordination and control of RTD-aspects of this project.
Specific objectives are:
monitoring scientific progress, making sure that the project deliverables are of high quality, are realized on time and within budget, adjusting the RTD-work plan and its deliverables if needed, ensuring good communication between partners, organizing project meetings, scientific reporting and information exchange with coordinator and EC.

WP9
Management
Lead beneficiary:NTNU
WP leader:Heinz Preisig

The primary aim of this work-package is the adequate management and control of the legal, financial, ethical, regulatory, gender aspects of this project.
Specific objectives are:

  1. To collect and review financial statements and related certification and submit to the EC.
  2. Administer the EC financial contribution and other obligations forthcoming of the Grant Agreement or the Consortium Agreement.
  3. Implementing and maintaining of a project-specific database for reporting and controlling, including the adaptation of the structure after changes in the work plan and the consortium.
  4. Preparing and post-processing of EC reviews from the consortium-side including support in the implementation of recommendations, received from the EC and reviewers, pertaining to the overall legal, ethical and administrative project management.
  5. Preparing, executing and post-processing of the General Assembly task related to overall legal, ethical and administrative project management.
  6. Handling of legal issues, IPR issues and maintenance of the consortium agreement.
  7. Handling of the project correspondence and the day-to-day requests from partners and external bodies.