Tae Wook Heo
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View article: Scalable Autoregressive Deep Surrogates for Dendritic Microstructure Dynamics
Scalable Autoregressive Deep Surrogates for Dendritic Microstructure Dynamics Open
Microstructural pattern formation, such as dendrite growth, occurs widely in materials and energy systems, significantly influencing material properties and functional performance. While the phase-field method has emerged as a powerful com…
View article: Zwitterionic Photocurable Resin for High‐Resolution 3D Printing of Ultralow‐Fouling Microstructures
Zwitterionic Photocurable Resin for High‐Resolution 3D Printing of Ultralow‐Fouling Microstructures Open
High‐resolution 3D printing technologies are enabling a new generation of microstructured materials for applications where biocompatibility is critical. However, most conventional 3D‐printable resins yield materials that exhibit trade‐offs…
View article: A Numerical Study on the Flow Characteristics of High Pressure Hydrogen Valves with Equal-Percentage Flow Type
A Numerical Study on the Flow Characteristics of High Pressure Hydrogen Valves with Equal-Percentage Flow Type Open
View article: Multiscale Modeling Framework for Lithium Nucleation in 3D Porous Carbon Anodes
Multiscale Modeling Framework for Lithium Nucleation in 3D Porous Carbon Anodes Open
Porous carbon scaffolds offer a promising route for mitigating non-uniform lithium (Li) plating to enhance the safety and longevity of Li metal batteries. However, the influence of microstructural morphology on Li nucleation is not well un…
View article: Strain perturbation method for atomic stress calculation with machine-learning potentials
Strain perturbation method for atomic stress calculation with machine-learning potentials Open
Accurate computation of local atomic virial stress is crucial for predicting materials’ mechanical response in large-scale molecular dynamic simulations, but conventional methods struggle with high-order atomic environment descriptors' enc…
View article: Corrigendum to: Understanding the impact of the gas diffusion layer structure on catalyst utilization in the PEM water electrolyzer. Next Energy 8 (2025) 100319
Corrigendum to: Understanding the impact of the gas diffusion layer structure on catalyst utilization in the PEM water electrolyzer. Next Energy 8 (2025) 100319 Open
View article: Kinetics and Thermodynamics of Sr Permeation in CeO2-Based Barrier Layers for Solid-Oxide Electrolyzer Cells
Kinetics and Thermodynamics of Sr Permeation in CeO2-Based Barrier Layers for Solid-Oxide Electrolyzer Cells Open
Solid-oxide electrolyzer cells (SOECs) convert steam to hydrogen efficiently at high temperatures. However, during operation, the diffusion of cations or impurities through the cells due to electrode degradation can cause unwanted secondar…
View article: Understanding the impact of the gas diffusion layer structure on catalyst utilization in the PEM water electrolyzer
Understanding the impact of the gas diffusion layer structure on catalyst utilization in the PEM water electrolyzer Open
A multiphysics half-cell model of a polymer electrolyte membrane water electrolyzer (PEMWE) was developed to probe impacts of the detailed 3-dimensional pore structure of the gas diffusion layer (GDL) on performance characteristics. We sho…
View article: Holistic Microstructure Control Strategies in Photopolymerization‐Induced Phase Separation of Acrylate Systems
Holistic Microstructure Control Strategies in Photopolymerization‐Induced Phase Separation of Acrylate Systems Open
Open porous materials, known for their large surface area and interconnected structures, are essential in various applications, including batteries, ion exchange, catalysis, filtration, and electronic waste recycling. A critical aspect of …
View article: Mesoscale Modeling Approach for Quantifying Microstructure-Aware Micromechanical Responses in Metal Hydrides
Mesoscale Modeling Approach for Quantifying Microstructure-Aware Micromechanical Responses in Metal Hydrides Open
Metal hydrides can undergo significant volume changes upon hydrogen uptake and release, which induce a mechanical response that depends not only on the evolving hydrogen composition but also on the microstructure. We present a comprehensiv…
View article: Influence of surface chemistry on Li nucleation energetics on graphene-based surfaces
Influence of surface chemistry on Li nucleation energetics on graphene-based surfaces Open
Lithium metal is a promising high-capacity anode material for solid-state batteries, but it typically suffers from poor cyclability. Carbon scaffold hosts have the potential to improve this performance due to their high electronic conducti…
View article: Chemical Redox Agent-Driven Noncorrosive Formation of Nanoporous Mg Structures for Advanced Hydrogen Storage
Chemical Redox Agent-Driven Noncorrosive Formation of Nanoporous Mg Structures for Advanced Hydrogen Storage Open
Light metal-based nanomaterials are widely used for energy storage due to their high energy density and surface-to-volume ratio. However, their high reactivity is paradoxically both the source of advantageous properties and a hurdle to the…
View article: Additive manufacturing enabled hot-wire apparatus with suppressed edge effect error
Additive manufacturing enabled hot-wire apparatus with suppressed edge effect error Open
This invention describes a method of structuring a metal or metal coated wire in a manner such that it provides enhanced accuracy when used in a hot-wire apparatus for transient thermal conductivity measurements for low-density materials. …
View article: FY24 Q4 quarterly report: LLNL's node activity within HydroGEN STCH
FY24 Q4 quarterly report: LLNL's node activity within HydroGEN STCH Open
In this quarterly report, we Computed the driving force for the water splitting reaction as a function of reaction progress and continued Development of the numerical method for water splitting reactions of H2 production on the …
View article: Multiscale modeling of metal-hydride interphases—quantification of decoupled chemo-mechanical energies
Multiscale modeling of metal-hydride interphases—quantification of decoupled chemo-mechanical energies Open
View article: A Bulk versus Nanoscale Hydrogen Storage Paradox Revealed by Material‐System Co‐Design
A Bulk versus Nanoscale Hydrogen Storage Paradox Revealed by Material‐System Co‐Design Open
Metal hydrides are serious contenders for materials‐based hydrogen storage to overcome constraints associated with compressed or liquefied H 2 . Their ultimate performance is usually evaluated using intrinsic material properties without co…
View article: Machine-learning-assisted deciphering of microstructural effects on ionic transport in composite materials: A case study of Li7La3Zr2O12-LiCoO2
Machine-learning-assisted deciphering of microstructural effects on ionic transport in composite materials: A case study of Li7La3Zr2O12-LiCoO2 Open
View article: 3D Printed Nanoporous Separators Based on Polymerization-Induced Phase Separation for Fast-Charging, High Cycling Stability Li-Ion Batteries
3D Printed Nanoporous Separators Based on Polymerization-Induced Phase Separation for Fast-Charging, High Cycling Stability Li-Ion Batteries Open
Fast charging and stable lithium-ion batteries (LIBs) require prompt Li ion transport between electrodes. 3D porous separators can potentially improve ion transport at both the microscale and macroscale levels. Additive manufacturing (AM) …
View article: Grand canonically optimized grain boundary phases in hexagonal close-packed titanium
Grand canonically optimized grain boundary phases in hexagonal close-packed titanium Open
View article: Interpenetrated Structures for Enhancing Ion Diffusion Kinetics in Electrochemical Energy Storage Devices
Interpenetrated Structures for Enhancing Ion Diffusion Kinetics in Electrochemical Energy Storage Devices Open
View article: A Bulk vs. Nanoscale Hydrogen Storage Paradox Revealed by Material-System Co- Design
A Bulk vs. Nanoscale Hydrogen Storage Paradox Revealed by Material-System Co- Design Open
Metal hydrides are serious contenders for materials-based hydrogen storage to overcome constraints associated with compressed or liquefied H2. Their ultimate performance is usually evaluated using intrinsic material properties without cons…
View article: Integrated Framework to Model Microstructure Evolution and Decipher the Microstructure–Property Relationship in Polymeric Porous Materials
Integrated Framework to Model Microstructure Evolution and Decipher the Microstructure–Property Relationship in Polymeric Porous Materials Open
Unraveling the microstructure-property relationship is crucial for improving material performance and advancing the design of next-generation structural and functional materials. However, this is inherently challenging because it requires …
View article: Predicted Fracture Tendency of Naturally Occurring Aluminum Surface Coatings under Tensile Loading
Predicted Fracture Tendency of Naturally Occurring Aluminum Surface Coatings under Tensile Loading Open
Naturally occurring coatings on aluminum metal, such as its oxide or hydroxide, serve to protect the material from corrosion. Understanding the conditions under which these coatings mechanically fail is therefore expected to be an importan…
View article: A bulk vs. Nanoscale Hydrogen Storage Paradox Revealed by Material-System Co-Design
A bulk vs. Nanoscale Hydrogen Storage Paradox Revealed by Material-System Co-Design Open
View article: Mesoscale modeling and semi-analytical approach for the microstructure-aware effective thermal conductivity of porous polygranular materials
Mesoscale modeling and semi-analytical approach for the microstructure-aware effective thermal conductivity of porous polygranular materials Open
View article: Quantifying disorder one atom at a time using an interpretable graph neural network paradigm
Quantifying disorder one atom at a time using an interpretable graph neural network paradigm Open
View article: Model for Humidity-Mediated Diffusion on Aluminum Surfaces and Its Role in Accelerating Atmospheric Aluminum Corrosion
Model for Humidity-Mediated Diffusion on Aluminum Surfaces and Its Role in Accelerating Atmospheric Aluminum Corrosion Open
Bare aluminum metal surfaces are highly reactive, which leads to the spontaneous formation of a protective oxide surface layer. Because many subsequent corrosive processes are mediated by water, the structure and dynamics of water at the o…
View article: Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An <em>ab-initio</em> and experimental study
Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An <em>ab-initio</em> and experimental study Open
We report FeTi-based hydrides have recently re-attracted attention as stationary hydrogen storage materials due to favorable reversibility, good sorption kinetics and relatively low costs compared to alternative intermetallic hydrides. Emp…
View article: Model for humidity-mediated diffusion on aluminum surfaces and its role in accelerating atmospheric aluminum corrosion
Model for humidity-mediated diffusion on aluminum surfaces and its role in accelerating atmospheric aluminum corrosion Open
Bare aluminum metal surfaces are highly reactive, which leads to the spontaneous formation of a protective oxide surface layer. Because many subsequent corrosive processes are mediated by water, the structure and dynamics of water at the o…
View article: Hydrogen in disordered titania: connecting local chemistry, structure, and stoichiometry through accelerated exploration
Hydrogen in disordered titania: connecting local chemistry, structure, and stoichiometry through accelerated exploration Open
A combined experimental-and-computational, multi-scale framework for the prediction of hydrogen transport in disordered oxides.