MoDeNa : Description of main S & T results/foregrounds Introduction The MODENA project developed and assessed a comprehensive, easy-to-use multi-scale software framework application under an open-source licensing scheme that links models with feasible computational loads for process and product design of complex materials. The framework is applied to the modelling of polyurethane foams (PU). The individual models, reflecting the behaviour of the different material properties were generated in three modelling work packages (WP1-3), splitting the scales roughly into the molecular, the intermediate and the macroscopic product scale. The software was developed in WP5 and WP4 formed the glue and umbrella for the modelling and software developments. WP6 was devoted to the application, provided the experiments and verification sandbox. Whilst WP7 collectively provided the framework for communications. The graph below indicates the level of complexity the simulation of polyurethane foaming and mechanical properties poses. The nodes represent the computational modules, in most cases individual software components with the exception of hypothesis, literature and application. WP1 Nano-scale tools (UNITS), Quantum chemistry tool (BASF), Thermo tool DFT (US), Thermo tools EOS (US), Thermo tools atomistic simulations (US) WP2 Bubble growth tool (VSCHT), Coalescence Kernel tool (TUE), Kinetics tool (BASF), polymer solidification (VSCHT), wall drainage and rupture tool (VSCHT), CFD tool (POLITO) WP3 Foam thermal insulation tool (VSCHT), Rheology tool (TUE), foam acoustic insulating tool (VSCHT), foam reconstruction tool (IMDEA), mechanical properties (IMDEA), mechanical simulation (IMDEA) WP6 Industrial application The directed graph has 18 nodes and 56 edges representing activity nodes and transferred items. Activities are mostly input/output computations realised as independent software tools and the edges are the transferred items, which are most scalar numericals but also complete models. Table 1: Activity nodes and communication items activity nodes communicated items 1 : WP1 Nano-scale tools (UNITS) 2 : WP1 Quantum chemistry tool (BASF) 3 : WP1 Thermo tool DFT (US) 4 : WP1 Thermo tools EOS (US) 5 : WP1 Thermo tools atomistic simulations (US) 6 : WP2 Bubble growth tool (VSCHT) 7 : WP2 Coalescence Kernel tool (TUE) 8 : WP2 Kinetics tool (BASF) 9 : WP2 polymer solidification (VSCHT) 10 : WP2 wall drainage and rupture tool (VSCHT) 11 : WP3 CFD tool (POLITO) 12 : WP3 Foam thermal insulation tool (VSCHT) 13 : WP3 Rheology tool (TUE) 14 : WP3 foam acoustic insulating tool (VSCHT) 0 : Absorption coefficient of gas and solid 1 : Acoustic absorption coefficient 2 : Activation energy 3 : Air thermal conductivity 4 : Apparent foam thermal conductivity 5 : Average wall thickness and strut content 6 : Bubble growth rate 7 : Bulk density of polymer 8 : Carreau Yasuda parameter 9 : Characteristic impedance 10 : Coalescence kernel 11 : Conversion 12 : Drainage Time - Coalescence kernel 13 : Elastic Moduli 14 : Elastic Moduli in compression, rising & transverse 15 : Elastic Moduli in tensile, rising & transverse 16 : Force Fields (COMPASS) 28 : Power Index 29 : Pre-exponential factor 30 : Pressure 31 : Pure component vapor pressure 32 : Relaxation time 33 : Sequence length 34 : Solubility (Henry Coefficient) 35 : Stoichiometric coefficients 36 : Stress & Strain distributions and failure mech. 37 : Stress-Strain curves 38 : Strut content 39 : Temperature 40 : Thermal conductivity of TPU polymer 41 : Thermal conductivity of gas and solid 42 : Time when the wall ruptures 43 : Ultimate tensile stress tension, rising & transverse Page | 1
Description of main S & T results/foregrounds
Jun 14, 2023
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