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Multiscale Modeling of Chemical and Biochemical Systems

Final Report Summary - MULTIMOD (Multiscale Modeling of Chemical and Biochemical Systems)

The MULTIMOD is an EC FP7 funded Marie Curie Initial Training Network that brought together 8 academic research groups and 5 industrial partners from 8 European countries: CERTH-coordinator (GR), USTR (UK), DTU (DK), RWTH (DE), UGENT (BE), ICL (UK), POLIMI (IT) and UCBL (FR), with 5 industrial partners, namely: UNILEVER (UK), BTS (DE), ALAVAL (DK), BOREALIS (AU) and BP (UK), to undertake innovative research and scientific research training in “Multi-Scale Computational Modeling of Chemical and Biological Systems. In line with Annex I - DOW of the contract, an efficient management scheme has been established to ensure the fulfillment of the objectives of the network. The organizational and management structure comprises the Project Coordinator (PC), the Supervisory Board (SB), the Researcher’s Board (RB), the Advisory Council (AC) and finally the Recruitment and Selection Committee (RSC). As agreed among the partners, the SB and the RSC composed of the Scientific Representative from each organization, while ESRs have selected their representatives for the RB. The management shouldered entirely by PC Prof. Costas Kiparissides who has experience in coordinating EC projects, is personally implicated while an administrator has been partially appointed. The network provided unique cross- and multi-disciplinary training opportunities for Early Stage Researchers (ESRs), with backgrounds in chemistry, biology, physics, mathematics, statistics, and chemical engineering. The network offered 19 positions to ESRs in multi-disciplinary research topics that combine case studies in well-chosen thematic areas. The research topics aims to extend the state of the art in multi-scale modeling of chemical and biochemical processes by integrating molecular, kinetic, thermodynamic, morphological, population balance and fluid dynamics models into a unified computational approach.

The recruitment strategy, as described in Annex I, was very effective and successful. The transparency on the selection and recruitment procedure was ensured by the RSC. All positions were advertised through EURAXESS Portal, MULTIMOD website, partner’s website and e-mailing lists. A database with all applicants, available to all partners, was established. Especially regarding the positions that are jointly hosted, special care was taken in order to recruit ESRs that fulfill the eligibility criteria (nationality and mobility rules) for both organizations. The project, have been recruited 24 ESRs, with a good nationality spread (15 countries). Although decisions were based mainly on scientific criteria, gender issues were taken into account (6 out of 24 recruited ESRs, equal to 25%, are women).

The network consisted of four (4) interacting thematic areas (WP1-WP4), each one addressing modeling of chemical/biochemical processes at a specific length/time scale. These S&T related WPs are underpinned by two additional WPs for the research training and the transfer of knowledge (WP5), and the project management (WP6). 684 researcher-months are foreseen to be implemented within the timeframe of the project (4 years). 684 out of the 684.00 researcher months have been implemented within the period of the project (100%).

A website has been developed that aims at the dissemination of information and the collaboration among partners participating in the network. The profiles of all recruited ESRs are available on public area.

An integrated scientific/complementary skill training scheme has been established by the network that not only addresses the lack of skilled professionals in the field, but also enables young scientists embarking on a research career to redefine the design and innovation aspects of the chemical/biochemical sector from a new perspective. While the fundamental training took place mainly locally at the host organization, the applications involved industrial partners and/or different academic partners. The local training activities included: Training on the job within the individual research projects, Secondments (other than the host institute), Exposure to local PhD programmes and attendance of relevant courses, and Lab meetings. Furthermore, the network offered network-wide training activities (i.e. workshops, courses, network meetings and retreats, web-seminars, conference) open not only to the ESRs but also to researchers outside the consortium.
The skills offered by the network are urgently required by the chemical and biochemical sectors: the foreseen advances in modeling and simulation are expected to have a significant impact on reducing the cost and time involved in the industrial R&D by allowing the accurate prediction of process performance and product properties during the stage of process design.

A list with all events attended by each recruited ESR established. During the project, the kick-off meeting, four courses focused on network’s topics, three workshops, four network meetings/retreats, the mid term review meeting and one final conference, were organized and performed by the consortium. A series of web-seminars for complementary skill development, targeted mainly to the appointed ESRs were also provided through a fully interactive platform. It was also decided, where necessary, apart from the web-seminars, physical seminars to be performed on the topics that the ESRs would be very much interested in. A Consortium Agreement has been agreed and singed by all partners. All Deliverables and Milestones are being described on Annex I, were produced according to the workplan with slight or no deviations.

The research activities of the different research groups of the network have been focused on the following topics:
• Quantum Chemistry Investigation of Fluorinated Copolymer Systems of Industrial Interest.
• Towards Computer-Aided Screening of Ionic Liquids for or Cellulose Dissolution: A Hybrid Model-Based and Data-Driven Methodology.
• Coupling of Continuous Chemistry and Computational Tools for the Investigation of Solvent Effects on a Chemical Reaction: Amination of Esters with Liquid Ammonia.
• Incremental Identification of Solution Polymerization Reaction Kinetics: Case Studies.
• Increasing the Efficiency in Microkinetic Model Construction.
• Mathematical Micro-, Meso- and Macro-scale modelling of heterogeneous catalytic loop reactor for the production of polyolefins.
• Particle Characterization Using VIS-NIR Spectroscopy.
• The Assessment of Iron (II) Binding Sites onto Wool Keratin Via Molecular Dynamics.
• Spectroscopic Monitoring Of Emulsion Polymerization Using Kubelka-Munk Theory.
• Airflow Particle Deposition In a Dry Powder Inhaler an Integrated CFD Approach.
• Closing the Loop From in Silico to in Vivo: Modelling and Optimisation of Bacterial Cell Culture Systems.
• Model Based Integrated Product-Process Design.
• A Tool to Support Optimal Industrial Wastewater Treatment Design and Analysis.
• Hybrid Modelling of Biotech Processes.
• A Biological Relevant Distributed Cell Cycle Model in GS-NS0.
• Growth Kinetics of a Cute Myeloid Leukemia Cells Cultured in 2D and 3D Enviroments`1.
• HydrodeNitrogenation of Pyridine over a Sulphided NiMo/Al2O3 Catalyst: a Kinetic Study.
• Interoperability between Programming Languages in Computer Aided Process Engineering: A Polymerization Case Study.