Session Sheet - 8th World Congress on Integrated Computational Materials Engineering (ICME 2025): ICME for Non-Metals and Composites: Structural and Functional Applications

8th World Congress on Integrated Computational Materials Engineering (ICME 2025): ICME for Non-Metals and Composites: Structural and Functional Applications
Program Organizers: Victoria Miller, University of Florida; Stephen DeWitt, Oak Ridge National Laboratory

Monday 2:20 PM
June 16, 2025
Room: Platinum Ballroom 5
Location: Anaheim Marriott

Session Chair: Xiawa Wu, Penn State Behrend

2:20 PM
ICME Based Sustainable Biobased Flexible Packaging: Mudra Kapoor¹; Amit Salvi¹; Beena Rai¹; ¹Tata Consultancy Services
    The end-of-life challenges of multi-layer flexible plastics contribute significantly to microplastic pollution, with over 70% ending up in oceans or landfills. The difficulty in recycling these laminated films drives the need for sustainable alternatives. In response to evolving EPR regulations, a biobased packaging solutions using direct biopolymers and polymerized biomolecules from agro, food, and marine waste is developed. A Gen-AI driven ICME framework is developed to create a comprehensive database integrating material properties, functional and non-functional characteristics, and manufacturing process knowledge repositories. This approach facilitates a data-driven recommendation system for accelerated product development of biobased flexible films, evaluating performance, cost, feasibility, end-of-life impacts and overall life cycle sustainability. We illustrate this platform using Cosmetic packaging example for secondary packaging. The platform supports knowledge assisted decision-making, promoting a transition from conventional plastics to sustainable, biobased packaging materials.

2:40 PM
Molecular Dynamics Simulation of Nanoscale Heterogeneity and Fracture of Epoxies: Xiawa Wu¹; ¹Penn State Behrend
    Epoxies are widely used in the aerospace industry. Increasing experimental evidence shows that a nanoscale heterogeneous network influences epoxy's failure behavior. However, there is a lack of molecular dynamics (MD) investigation of the heterogeneous nanostructure of epoxies due to the spatial limitation of atomistic simulations. To fill this gap, this work develops MD models with various distributions of cross-links representing highly and sparely cross-linked epoxy regions as observed in experiments and conducts tensile deformation. The simulation results show that alternatively arranged high and low cross-linked epoxy structures predict a brittle fracture. Young's modulus and glass transition temperature show insignificant changes in heterogeneous nanostructures. The ratio of the degrees of high and low cross-links and the sizes and distributions of the heterogeneous regions are investigated. The results of this work indicate the importance of incorporating a heterogeneous network in studying the plastic and failure behavior of epoxies at the nanoscale.

3:00 PM Break

3:30 PM
Curing Process Optimization of Polymer Composite Structures Through Spatiotemporal Temperature Control: Soban Babu Beemaraj¹; Arshdeep Singh¹; Yagnik Kalariya¹; Amit Salvi¹; ¹Tata Consultancy Services
    Composite materials offer high specific stiffness and strength; hence, they are used in high-performance applications. The manufacturing of composite parts/structures involves the application of heat to initiate curing, which governs their mechanical properties. The residual stresses, due to exothermic cure effects, developed during the manufacturing process led to premature failure. In large composite structures like wind turbine blades, spatial and temporal optimization of the temperature profile is essential to reduce temperature and cure gradients and improve the mechanical behavior. This work introduces spatiotemporal optimization of the curing process where temperature profile is optimized with respect to time and location by combining surrogate-assisted multiscale cure analysis with a Non-dominated Sorting Genetic Algorithm II (NSGA-II). The method utilizes thermo-chemical-mechanical finite element analysis to model mechanical property evolution, while surrogate model reduces computational time. The effectiveness of the proposed methodology is shown for a tapered laminated composite structure.

3:50 PM
Effect of Nitrogen Ion Implantation Energy on Defect Formation in Diamond Single Crystals: A Classical Molecular Dynamics Study for Quantum Device Materials: Farid Rafie¹; Nidal Abu-Zahra¹; ¹University of Wisconsin Milwaukee
    Defects in diamond crystals are controlled to achieve the level of precision necessary for the development of solid-state quantum technologies. In this work, the molecular dynamics (MD) technique is applied to study the modification of microstructure defects in a single crystal diamond resulting from nitrogen ion implantation. A Tersoff and Lennard-Jones mixed potential is used for covalent and non-covalent bonds between carbon and nitrogen atoms with the diamond superlattice. Initially, the diamond lattice is equilibrated at ambient conditions before proceeding with direction-dependent nitrogen implantation. Various types of structural defects, defect distributions, atomic reconfigurations, and energies associated with damage are evaluated to create intricate processes of energy-dependent damage. This study contributes to the more precise development of diamond-based quantum materials.

4:10 PM  Cancelled
Theory Guided Design of MoO₃/NiMoO₄ Heterostructures Hybridized Active Pt Co-Catalyst for Efficient Water Splitting: Nikhil Komalla¹; Nelson Dzade¹; ¹The Pennsylvania State University
    An excellent bifunctional catalyst based on vertically aligned MoO₃/NiMoO₄ heterostructured nanorod arrays hybridized with ultrafine Pt nanoparticles for hydrogen and oxygen evolution reactions (HER and OER) in industrial-grade water splitting was developed. Density functional theory (DFT) calculations revealed the formation of a metallic heterostructure with enhanced charge transfer capabilities. Additionally, strong chemical coupling between MoO₃/NiMoO₄ and Pt synergistically improved charge transfer and optimized Gibbs free energies of intermediate species, accelerating reaction kinetics. The synthesized Pt-MoO₃/NiMoO₄ catalyst demonstrated superior performance compared to conventional noble-metal catalysts like Pt/C and RuO₂ at industrial current densities (≥1000 mA·cm⁻²). It achieved low overpotentials of 38.3 mV for HER and 267.6 mV for OER at 10 mA·cm⁻². When used as both cathode and anode, it exhibited exceptional performance with a cell voltage of 1.55 V and durability for over 50 hours under continuous operation. Published in Journal of Colloid and Interface Science, 670, 12−27 (2024).

4:30 PM
Design of Rare-Earth Free Permanent Magnetic Materials With Quantum Mechanics Methods: Fe-Ni-N(B): Md Abdul Wahed¹; Chang-Dong Yeo¹; Yang-Ki Hong²; Shuhui Li²; Minyeong Choi²; Woo-Young Lee³; Haein Choi-Yim⁴; Seok Bae⁵; ¹Texas Tech University; ²The University of Alabama; ³Yonsei University; ⁴Sookmyung Women’s University; ⁵LG Innotek
    Rare-earth (RE)-free PMs within the (BH)_max range of 10-30 MGOe (namely Gap magnets) are receiving significant attention in scientific and technical communities to cope with the recent impetus toward green electrical power generation, EVs, and wind power. Using quantum mechanics methods, we recently designed Fe-Ni-N(B) permanent ferromagnetic materials that meet the requirements for gap magnets. We modified the lattice constant c/a ratio of L1₀ FeNi ferromagnetic materials by interstitially doping them with nitrogen (N) or boron (B), which resulted in the formation of tetragonally ordered Fe₂Ni₂N (or Fe₂Ni₂B). Then, we conducted first-principles calculations to investigate the doping effects on M_S, K_u, and T_C. It was found that 2p element doping significantly improved the magnetocrystalline anisotropy energy of L1₀-ordered FeNi. Our quantum mechanical design results show that FeNi-based alloys can be easily adjusted for their magnetocrystalline anisotropy by interstitial doping with 2p elements.