Development & Synthesis of Nanomaterials using Integrated Computational Materials Engineering

This study explores the development and synthesis of nanomaterials using Integrated Computational Materials Engineering (ICME), a methodology that merges materials modeling with product design to optimize material performance. ICME enhances the efficiency of nanomaterial synthesis by mapping process-structure-property relationships, enabling predictions of material behavior under varied conditions. With a focus on environmental sustainability and cost reduction, ICME incorporates computational models such as Density Functional Theory (DFT) and Molecular Dynamics (MD), which predict the properties and synthesis routes of nanomaterials before physical trials. Through machine learning and AI, this approach optimizes parameters for various industrial applications, including energy storage, catalysis, nanomedicine, and electronics. Despite facing challenges like computational intensity and data limitations, ICME promises transformative impacts, enabling tailored nanomaterials that meet complex, application-specific demands.