Investigating the structure–property correlations of pyrolyzed phenolic resin as a function of degree of carbonization
Year: 2025
Type: article
Abstract: . This work presents an atomistic modeling methodology to pyrolyze a crosslinked phenolic resin network and track the evolving thermomechanical properties of the skeletal matrix during simulated pyrolysis. First, the crosslinked resin is pyrolyzed and the resulting char yield and mass density are verified to match experimental values, establishing the model's powerful predictive capabilities. Young's modulus, yield stress, Poisson's ratio, and thermal conductivity are calculated for the polymerized structure, intermediate pyrolyzed structures, and fully pyrolyzed structure to reveal structure-property correlations, and the evolution of properties are linked to observed structural features. It is determined that reduction in fractional free volume and densification of the resin during pyrolysis contribute significantly to the increase in thermomechanical properties of the skeletal phenolic matrix. A complex interplay of the formation of six-membered carbon rings at the expense of five and seven-membered carbon rings is revealed to affect thermal conductivity. Increased anisotropy was observed in the latter stages of pyrolysis due to the development of aligned aromatic structures. Experimentally validated predictive atomistic models are a key first step to multiscale process modeling of C/C composites to optimize next-generation materials.
Source: Nanoscale Advances
DOI: 10.1039/d4na00824c
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,962
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.
OpenAlex ID: W4406216023