High-performance, multi-component epoxy resin simulation for predicting thermo-mechanical property evolution during curing
Year: 2025
Type: article
Abstract: High-performance epoxy systems are extensively used in structural polymer‒matrix composites for aerospace vehicles. The evolution of the thermomechanical properties of these epoxies significantly impacts the evolution of process-induced residual stresses. The corresponding process parameters need to be optimized via multiscale process modeling to minimize the residual stresses and maximize the composite strength and durability. In this study, the thermomechanical properties of a multicomponent epoxy system are predicted via molecular dynamics (MD) simulation as a function of the degree of cure to provide critical property evolution data for process modeling. In addition, the experimentally validated results of this study provide critical insight into MD modeling protocols. Among these insights, harmonic- and Morse-bond-based force fields predict similar mechanical properties. However, simulations with the Morse-bond potential fail at intermediate strain values because of cross-term energy dominance. Additionally, crosslinking simulations should be conducted at the corresponding processing temperature, because the simulation temperature impacts shrinkage evolution significantly. Multiple analysis methods are utilized to process MD heating/cooling data for glass transition temperature prediction, and the results indicate that neither method has a significant advantage. These results are important for effective and comprehensive process modeling within the ICME (Integrated Computational Materials Engineering) and Materials Genome Initiative frameworks.
Source: Polymer Journal
Institutions: Michigan Technological University, Columbia University
Language: English
Topic: Epoxy Resin Curing Processes
Subfield: Mechanical Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,390
Awards: G1335864876, THE INSTITUTE FOR ULTRA-STRONG COMPOSITES BY COMPUTATIONAL DESIGN (US-COMP) WILL BE FOCUSED ON THE MODELING-DRIVEN DESIGN OF A NEW CLASS OF ULTRA-HIGH-STRENGTH-LIGHTWEIGHT (UHSL) MATERIALS FOR FUTURE MANNED MARS MISSIONS. THESE MATERIALS WILL MEET THE REQUIRED MECHANICAL PERFORMANCE GOALS SET FORTH BY NASA AND EXCEED THOSE EXHIBITED BY CURRENT STATE-OF-THE-ART CARBON-FIBER COMPOSITES. US-COMP S VISION IS TO SERVE AS A FOCAL POINT FOR PARTNERSHIPS BETWEEN NASA OTHER AGENCIES INDUSTRY AND ACADEMIA TO: (1) ENABLE COMPUTATIONALLY-DRIVEN DEVELOPMENT OF CARBON NANOTUBE (CNT)-BASED UHSL STRUCTURAL MATERIALS AND (2) EXPAND THE RESOURCE OF HIGHLY SKILLED ENGINEERS SCIENTISTS AND TECHNOLOGISTS IN THIS EMERGING FIELD TO ENHANCE THE U.S. LEADERSHIP IN CRITICAL LIGHTWEIGHT STRUCTURAL MATERIALS. THIS VISION WILL BE ACHIEVED THROUGH THE FOUR PRINCIPLE OBJECTIVES: ESTABLISH A NEW COMPUTATIONALLY-DRIVEN MATERIAL DESIGN PARADIGM FOR RAPID MATERIAL DEVELOPMENT AND DEPLOYMENT DEVELOP A NOVEL UHSL STRUCTURAL MATERIAL FOR USE IN DEEP SPACE EXPLORATION. THE PANEL-LEVEL TESTS AND DEMONSTRATION OF THE NOVEL MATERIALS WILL BE CARRIED OUT TO MOVE THE DEVELOPED TECHNOLOGY TO A TECHNICAL READINESS LEVEL (TRL) OF 4. DEVELOP NOVEL MODELING PROCESSING AND TESTING TOOLS AND METHODS FOR CNT-BASED COMPOSITE MATERIALS ESTABLISH A POOL OF HIGHLY SKILLED ENGINEERS AND SCIENTISTS TO CONTRIBUTE TO THE MATERIALS DEVELOPMENT WORKFORCE. AN INTERDISCIPLINARY AND DIVERSE TEAM OF RESEARCHERS FROM ACADEMIA INDUSTRY AND NATIONAL LABS WILL PARTICIPATE IN THE PROJECT. THE COMPUTATIONAL DESIGN OF THE MATERIAL WILL BE DRIVEN BY A MODELING EFFORT TO INTEGRATE TOPOLOGICAL OPTIMIZATION ATOMISTIC MODELING MOLECULAR MODELING MESOSCALE MODELING AND CONTINUUM-BASED COMPUTATIONAL MECHANICS. INNOVATIONS IN MATERIALS SYNTHESIS AND MANUFACTURING TECHNIQUES WILL ENSURE THE PERFORMANCE AND SCALE-UP FABRICATION OF AEROSPACE-QUALITY TEST SAMPLES AND PANELS. MULTISCALE TESTING AND CHARACTERIZATION CAPABILITIES WILL BE ESTABLISHED AND INTEGRATED TO VALIDATE THE MODELING AND MANUFACTURING EFFORTS AND TO COMPLETE THE PROOF-OF-CONCEPT CYCLE. PARTICIPATION OF THE INDUSTRIAL PARTNERS WILL PROVIDE AND ENSURE THE SCALABILITY AND AEROSPACE-GRADE QUALITY OF THE DEVELOPED COMPOSITE MATERIAL. THE DEVELOPED MATERIALS AND MATERIALS DEVELOPMENT METHODS WILL HAVE A MAJOR IMPACT ON THE AEROSPACE COMMUNITY. FIRST UHSL MATERIALS WILL BE DEVELOPED WITH THE RIGOROUS STRENGTH MODULUS AND FRACTURE TOUGHNESS PROPERTIES NECESSARY FOR MANNED MARS MISSIONS. SECOND A NEW COMPUTATIONALLY-DRIVEN MATERIALS DESIGN PARADIGM WILL BE ESTABLISHED TO DEVELOP THE UHSL MATERIAL OF INTEREST AND FOR FUTURE RAPID MATERIALS DESIGN AND DEVELOPMENT EFFORTS. THIRD A FUNDAMENTAL UNDERSTANDING OF LOAD TRANSFER AND MULTISCALE FAILURE MECHANISMS OF CNT-BASED COMPOSITE MATERIALS WILL BE ESTABLISHED TO ACHIEVE THEIR THEORETICAL PERFORMANCE. FOURTH A REPRODUCIBLE ENGINEERING PERFORMANCE DATA FROM AEROSPACE-QUALITY AND SCALE-UP PANEL TEST RESULTS BUILDING UPON AEROSPACE-GRADE RESIN SYSTEMS AND HIGH-QUALITY COMMERCIALLY AVAILABLE CNT MATERIALS TO ENSURE SCALABILITY TO CONDUCT ASTM STANDARD TESTS. ANOTHER IMPORTANT EMPHASIS OF THE INSTITUTE WILL BE IN WORKFORCE DEVELOPMENT. STUDENTS WILL BE TRAINED FOR DEVELOPING AND UTILIZING ADVANCED COMPUTATIONAL AND EXPERIMENTAL APPROACHES FOR LIGHTWEIGHT MATERIALS. FUNDS WILL BE RESERVED FOR THE STUDENTS TO HAVE EXTENDED VISITS TO NASA FACILITIES DURING SUMMER MONTHS FOR DIRECT MENTORSHIP BY NASA RESEARCHERS. THESE ACTIVITIES WILL STRENGTHEN THE PARTNERSHIPS BETWEEN THE INSTITUTE MEMBERS AND NASA. WITH THE HELP OF THE HBCU PARTICIPANT (FLORIDA A&M UNIVERSITY) THE INSTITUTE WILL ESTABLISH A DIVERSE GROUP OF BOTH RESEARCHERS AND GRADUATE STUDENTS., G4756115007
OpenAlex ID: W4407337064