| Ref.No: | 62416200 |
| Start date: | 01.07.2023 |
| End date: | 31.12.2024 |
| Approval date: | 30.06.2023 |
| Department: | CHEMICAL ENGINEERING |
| Sector: | MATERIALS SCIENCE AND ENGINEERING |
| Financier: | SOLVAY SPECIALTY POLYMERS USA LLC |
| Budget: | 136.400,00 € |
| Public key: | 6Δ7Τ46ΨΖΣ4-ΛΟ0 |
| Scientific Responsible: | Prof. THEODOROU |
| Email: | doros@central.ntua.gr |
| Description: | A MODELING AND COMPUTER SIMULATION APPROACH WILL BE DEVELOPED AS A BASIS FOR RATIONAL MATERIALS AND PROCESS DESIGN OF THERMOPLASTIC-TOUGHENED THERMOSETS OBTAINED THROUGH REACTION-INDUCED PHASE SEPARATION. RESEARCH EFFORTS WILL FOLLOW TWO MAIN, COMPLEMENTARY DIRECTIONS. FIRST, A PARTICLE-BASED, COARSE-GRAINED MOLECULAR DYNAMICS (CGMD) MODEL WILL BE DEVELOPED, STARTING FROM A DETAILED ATOMISTIC REPRESENTATION, IN ORDER TO TRACK THE CURING REACTION AND PHASE SEPARATION ACROSS MESOSCALE TIME- AND LENGTH-SCALES. SECONDLY, A MESOSCOPIC FIELD-BASED CONTINUUM MODEL WILL BE FORMULATED, BASED ON A KINETIC DESCRIPTION OF THE CURING REACTION AND GELATION AND PHASE FIELD MODELING OF PHASE SEPARATION PHENOMENA. THIS CONTINUUM MODEL WILL EMPLOY PHYSICALLY SOUND EXPRESSIONS FOR THE MIXTURE FREE ENERGY DENSITY AND FOR THE MOLECULAR MOBILITY AS FUNCTIONS OF COMPOSITION AND WILL BE CAPABLE OF ADDRESSING LENGTH SCALES OF TENS OF MICROMETERS AND TIME SCALES OF TENS OF SECONDS. PREDICTIONS FROM THE TWO MODELS WILL BE COMPARED OVER THEIR COMMON RANGE OF APPLICABILITY AND VALIDATED AGAINST EXPERIMENT. THE MODELS WILL BE USED TO ASSESS HOW DESIGN PARAMETERS SUCH AS THE VOLUME FRACTION AND MOLAR MASS OF THE THERMOPLASTIC AND THE PROCESSING TEMPERATURE AFFECT THE MORPHOLOGY OF THE PRODUCT AND THE PRODUCTION RATE. |
