| Ref.No: | 95039200 |
| Start date: | 19.03.2025 |
| End date: | 31.12.2025 |
| Approval date: | 19.03.2025 |
| Department: | CHEMICAL ENGINEERING |
| Sector: | MATERIALS SCIENCE AND ENGINEERING |
| Financier: | ΤΑΜΕΙΑΚΑ ΥΠΟΛΟΙΠΑ, AUTOHRIMATODOTOUMENA |
| Budget: | 6.802,65 € |
| Public key: | 9ΚΗΝ46ΨΖΣ4-Τ2Μ |
| Scientific Responsible: | Prof. THEODOROU |
| Email: | doros@central.ntua.gr |
| Description: | IN THIS PROJECT WE WILL FOCUS ON THE EFFECT OF THE MOLECULAR WEIGHT DISTRIBUTION OF POLYETHYLENE POLYMER MELTS ON THEIR CRYSTALLIZATION KINETICS AND MORPHOLOGY THROUGH ATOMISTIC SIMULATIONS OF BOTH COOLING AND STRETCHING INITIALLY, LARGE-SCALE ATOMISTIC MONTE CARLO SIMULATIONS WILL BE PERFORMED FROM WHICH WE WILL OBTAIN FULLY EQUILIBRATED INITIAL CONFIGURATIONS OF POLYMER MELTS AT THE HIGH TEMPERATURE OF 450 K AND WITH VARIOUS MOLECULAR WEIGHT DISTRIBUTIONS E.G. SINGLE- AND DOUBLE-PEAKED GAUSSIAN DISTRIBUTIONS WHICH ARE ALSO USED ON AN INDUSTRIAL SCALE. WE WILL THEN PERFORM A SERIES OF ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS IN WHICH THE AMORPHOUS POLYETHYLENE MELTS WILL CRYSTALLIZE EITHER UNDER COOLING OR STRETCHING CONDITIONS. FINALLY, BY EXECUTING VARIOUS COMPUTATIONAL ALGORITHMS THAT WE HAVE ALREADY DEVELOPED, WE WILL INVESTIGATE HOW THE MOLECULAR WEIGHT DISTRIBUTION AFFECTS THE KINETICS OF NUCLEATION AND CRYSTAL GROWTH, AS WELL AS THE CRYSTAL MORPHOLOGY ITSELF. |
