Session 2. Computational and Hybrid Materials
Call for Papers
Symposium 2: Computational and Hybrid Materials at Polymat 2026 focuses on advanced theory-driven, data-centric, and hybrid strategies to design next-generation materials with enhanced performance, multifunctionality, and sustainability. This symposium integrates computational modeling, artificial intelligence, and autonomous workflows with experimental insights to accelerate the discovery and optimization of organic–inorganic and bio-inspired hybrid materials.
From atomic-scale modeling to multiscale digital twins, participants will explore how computational insight and AI—complemented by traditional methods—enable the discovery of novel architectures, properties, and functionalities that are difficult to access through experiment alone, opening new avenues for innovation in polymers and advanced materials.
Applications span energy conversion and storage, environmental remediation, sensors, smart devices, and sustainable polymer-based systems.
Key Subtopics:
1) Computational Modeling and Simulation of Materials
a) Density Functional Theory (DFT) and beyond (hybrid functionals, GW, TD-DFT)b) Atomistic simulations: molecular dynamics (classical and ab initio), Monte Carloc) Force-field development for organic-inorganic molecules and hybrid systemsd) Multiscale approaches: coarse-grained, mesoscale, phase-field, and finite-element models
2) AI and Autonomous Workflows in Materials Discovery
a) Machine learning for property prediction and structure–property relationshipsb) Materials informatics and high-throughput computational screeningc) Generative models for novel hybrid materialsd) Closed-loop theory–experiment workflows and self-driving laboratoriese) Data integration challenges: quality, interpretability, and transferability
3) Hybrid Organic–Inorganic Nanomaterials
a) Organic–inorganic interfaces and interphase chemistryb) Nanocomposites, MOFs, perovskites, and 2D heterostructuresc) Surface functionalization for gas and biosensors, optoelectronics, and smart materials
a) Bio-based and recyclable hybrid systemsb) Low-energy and green fabrication routesc) Life-cycle assessment and circular-economy design principles
5) Energy Harvesting and Storage in Hybrid Systems
a) Hybrid materials for batteries, supercapacitors, photovoltaics, and thermoelectricsb) Integrated energy conversion and storage architecturesc) Computationally guided design for scalable, sustainable energy solutions
Symposium Organizers:
 | Ateet Dutt UNAM/Mexico |  | Hector Dominguez UNAM/Mexico |  | Michel Rivero UNAM/Mexico |