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Meeting TMS Specialty Congress 2025
Symposium 8th World Congress on Integrated Computational Materials Engineering (ICME 2025)
Presentation Title ICME-Driven Synthesis of Nanosheets and Applications in Solar Energy Harvesting and CO2-CH4 Separation in Biogas
Author(s) Ping Wu, Shunnian Wu, P.V.T. Weerasinghe, H.L. Senevirathna, H.N. Thenuwara, W.P.C. Lee
On-Site Speaker (Planned) Ping Wu
Abstract Scope This presentation showcases two studies leveraging Integrated Computational Materials Engineering (ICME) to tackle challenges in material synthesis and renewable energy. The first study utilizes ICME for the entropy-driven synthesis of 2D mica nanosheets from 3D non-Van-Der-Waals crystals. Through first-principles calculations, biaxial straining models, and experiments, we address barriers in exfoliating strongly bonded materials, focusing on their application in solar energy harvesting. The second study presents bio-inspired nanocomposites of magnesium oxide and hydroxide, modeled after the water-harvesting strategies of Namib Desert beetles, to enhance CO₂-CH₄ separation in biogas. Using density functional theory (DFT) and gas-composite interface modeling, the nanocomposites exhibit superior CO₂ adsorption and selective gas capture, with minimal CH₄ adsorption. These studies demonstrate ICME’s potential in optimizing material properties for energy applications by linking processing, microstructure, and performance, offering innovative solutions in solar energy and biogas processing.
Proceedings Inclusion? Undecided

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Framework for Efficient Part-Scale Microstructure Prediction in Laser Powder Bed Ti-6Al-4V Using Combined Physics-Based Modeling and Machine Learning Surrogate Methods
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A Microstructure Modelling Framework for Multi-Laser Powder Bed Fusion of Ti-6Al-4V
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Alloy Design for Additive Manufacturing: Expanding the Scope of Alloy 3D Printing for Resource-Constrained and Location-Specific Applications
An Approach to Implementing Sustainability Into Structural Materials Design
An ICME-Based Approach to Determine the Effect of Microscale Residual Stresses on the Fatigue Strength of Solution Strengthened Ferritic Ductile Irons
An ICME Approach to Establish Causal Links Between Process Induced Microstructures and Material Properties in Austenitic Steels
An Integrated Computational Material Engineering Approach to Characterize Mechanical Properties of Cu-Ni-Cr Alloys for Advanced Manufacturing
An Integrated Experimental and Computational Study on the Role of Material Interfaces in Mediating Plastic Flow in Amorphous/Crystalline Composites
An Integrated Material Model for ICME-Based Process Simulations: Capturing Plasticity and Damage Evolution in Laser-Assisted Hole Flanging Process
Application of ICME Tools for Addressing Fracture Toughness Issues in ERW Pipe
Benchmarking Massively Parallel Phase-Field Codes for Alloy Solidification
Characterizing the Influence of Compositional and Thermocapillary Gradient Variations on the Temperature Profiles and Melt Pool Dimensions of LPBF-Processed Al 7xxx Alloys
Combination of Equilibration Preserving Machine Learning approaches With DOFKILL/DOFALIVE Multiphysics Approaches With Damage Partitioning
Comparative Study of Melt Pool Dynamics and Keyhole Formation in Laser Powder Bed Fusion Process (LPBF) of SS316L and Ti-6Al-4V
Computation of Phase Fractions from Continuous Heating Dilatation Experiment for a Medium Mn Steel
Computational Design of High-Wear-Resistant Cemented Carbide Alloys for LPBF Processing Using ICME and Machine Learning
Computational Investigation on the Combined Effect of Surface Roughness and Pore Attributes on Strain Concentrators in Metal Additively Manufactured Materials
Computationally Guided Alloy Design for Refractory Complex Concentrated Alloys With Tensile Ductility Made by Laser Powder Bed Fusion
Convolution Tensor Decomposition Method for Efficient High-Resolution Solutions to the Allen-Cahn Equation
Crystal Plasticity Analysis of Microstructure Effect on Formability of AA5052 Aluminum Alloys
Curing Process Optimization of Polymer Composite Structures Through Spatiotemporal Temperature Control
Deep Learning-Based Platinum Particle Analysis for Corrosion Insights in BWR Systems
Design and Optimization of a Heat Treatment for Additively Manufactured Alloy 718 in Oil and Gas Applications
Design of Rare-Earth Free Permanent Magnetic Materials With Quantum Mechanics Methods: Fe-Ni-N(B)
Development of Cu-S Interatomic Potentials for Time- and Length-Scale Bridging
Effect of Nitrogen Ion Implantation Energy on Defect Formation in Diamond Single Crystals: A Classical Molecular Dynamics Study for Quantum Device Materials
Effect of Random Porosities and Surface Roughness on Fatigue Life of Additively Manufactured Maraging Steel
Enhanced Thermal Conductivity for Modified hBN and Epoxy Composite Using Electric Field
Enhancing Robust Design Using Improved Variance Estimation in Design Capability Index
Enhancing the Printability of Laser Powder Bed Fusion-Processed Aluminum 7xxx Series Alloys Using Grain Refinement and Eutectic Solidification Strategies
Exploring Alloying Strategies for Enhanced Strength and Ductility in High-Temperature Additively Manufactured Lightweight Alloys
Forecasting of Roll Loads During Hot Rolling Using an Artificial Neural Network Model in a Hot-Strip Mill
Fractal Structure Development and Simulation in Spinodal Phase Change
Generative AI for Inverse Design of Inconel 718
ICME-Based Materials and Manufacturing Development
ICME-Driven Design of Modified Ferrium® M54® for Additive Manufacturing
ICME-Driven Synthesis of Nanosheets and Applications in Solar Energy Harvesting and CO2-CH4 Separation in Biogas
ICME Based Sustainable Biobased Flexible Packaging
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ICME Modeling for Process-Structure-Property Toolchain Development for Laser Powder Bed Fusion
Incorporating Process-Induced Heterogeneity for Predicting Anisotropy in Aluminum Alloys
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Integrated Microstructure and Mechanism-Guided Multimodal Machine Learning for Advanced Steel Design
Intelligent Materials Design for Rhenium Refractory Complex Concentrated Alloys
Inverse Alloy Design: An Alloy Composition Generation Framework With Flexibilities
Inverse Design by the MInt System Implementing Materials Integration
Leveraging Advances in Additive Manufacturing Thermal Models to Predict Behavior During Laser Sheet Metal Forming
Leveraging Laser Parameters and Layer Remelting to Tailor Microstructure in Laser Powder Bed Fusion
Life Prediction of Anomalies in Aero Engine Disk Materials Using Crystal Plasticity Finite Element Method
Linking Multiple Length Scales Using Material Data Driven Design (MAD3)
Location-Specific Microstructure and Property Modeling of Welded G91 Steel Using ICMD®
Machine Learning for the Computational Design of Single-Crystal Superalloys
Machine Learning Models for Predicting 3D Microstructure--Property Relationships From 2D Images
Material Physics Governing Rotary Friction Welding
Mean-Field Modeling of Precipitation in Mg-Zn-Ca(-Ag) Alloys: Insights Into Ageing and Strengthening Mechanisms
Micromechanics Surrogate Model for Fatigue Life Prediction of Composites
Microstructures and Properties of AlCrFeMnV, AlCrFeTiV, and AlCrMnTiV High-Entropy Alloys
Modeling the Effect of Powder Reuse on Meltpool Dynamics and Defect Formation in Additively Manufactured Components
Molecular Dynamics Simulation of Nanoscale Heterogeneity and Fracture of Epoxies
Molecular Dynamics Simulation of Polyurea for Impact-Resistant Applications
Multi-Modal Machine Learning Framework for Property Prediction in Ni-Based Superalloys and Aluminum Alloys Using Integrated Characterization Data
Multi-Scale Investigation of Dislocation-Precipitate-Grain Boundary Interactions in Precipitation-Hardened Al-Cu Alloys
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Multiphysics Modeling of Metal Matrix Composite (MMC) Additive Manufacturing Process including Melt Pool Characterizing and Grain Growth
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Multiscale Model for Site-Specific Texture Evolution During Thermomechanical Processing of α+β Ti Alloys
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Numerical Simulations of the Wire-Arc Additive Manufacturing (WAAM) Process
Observing and Predicting Grain Growth in Polycrystals
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Predicting the Color of Gold-Based Alloys Using a CALPHAD-Based Model: Incorporating Composition, Heat Treatment, and Viewing Conditions
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Rapid Structure Prediction of Single-Phase High Entropy Alloys Using Graph Neural Network Based Surrogate Modelling
Recapturing and Reusing Published Mg Alloy Texture Data
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Recent Progress in Integrating Phase-Field Models With Other ICME Tools
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Study on Hydrogen Embrittlement in Steels Using First Principles Calculations
Surrogate-Model-Assisted Multi-Objective Calibration of Crystal Plasticity Finite Element Method (CPFEM) Models
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Three-Dimensional, Location-Specific Prediction of Phase Transformations in Aerospace Alloys With Transient Temperature Fields
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