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Meeting MS&T23: Materials Science & Technology
Symposium Synthesis, Characterization, Modeling and Applications of Functional Porous Materials
Presentation Title Uncovering Structure-property Relationships in Complex, Inhomogeneous Materials: High-throughput Calculation of Stochastic Materials
Author(s) Matthew J. Beck
On-Site Speaker (Planned) Matthew J. Beck
Abstract Scope The same complexity and diversity that makes porous materials exciting candidates for a host of critical and transformative applications makes efforts to effectively model and design optimal materials extremely challenging. By stochastically generating sets of model representative volume elements capturing key, physically-derived structural features and leveraging high-throughput computational techniques, we can extract both expected bulk effective properties and length-scale-dependent distributions of local properties. These data can be mined to deduce structure property relationships useful for optimizing not only porous materials, but any complex, nanostructured, and/or additively manufactured material for which a fundamental structural “seed description” can be formulated. Focusing on long-fiber-based porous materials, we demonstrate this approach and explore the role of intended and unintended (e.g. defects) structural features in determining observed mechanical behavior of materials with current and potential aerospace applications.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Accelerating Development of Porous Sorbents for Direct Air Capture Using High Throughput Computing and Machine Learning
CO2 Conversion Catalyzed by Open Metal Sites in Porous Framework Materials
Density Functional Theory Studies of the Carbonation of Portlandite and Brucite
Development of Low-cost Nanoporous Ceramic Composite Membranes for Micro/Ultra-filtration
Direct Conversion of the Captured CO2 into Valuable Products Using CO2 Transport Membrane Reactor
Fabricating Nitinol Microtubes via Gas-phase Alloying: A Computational and Experimental Feasibility Study
Facile Synthesis, Structural and Catalytic Performances of the Porous Carbon Foam Composites Containing Carbon Nanotubes and Graphene Oxide as Reinforcements
High-throughput, Ultra-fast Laser Sintering of Ceramics and Machine-learning Based Prediction on Processing-Microstructure-Property Relationships
Implications of Nanoscale Amorphous Metal Oxide Electrode Materials for Lithium Ion Batteries
Neutron and X-ray Scattering Measurements of Materials for Hydrogen Storage
Novel Method for Continuous Production of Coal-derived Carbon Foam
Optimized Porous Superhydrophobic Coating to Prevent Carbon Steel Corrosion
Porosity at the Molecular Level in C60 Fullerene-based Structures
Powder Design for Additive Manufacturing of Porous Metals
Preparation of Porous Catalytic Intermetallic Alloys Under Conditions of Synthesis of Complex Functionally Active Charges
Selective Lithium Extraction from Brines and Production Of Battery-Grade LiOH Using Porous H2TiO3 Ion Sieve Adsorbents Integrated with Electrodialysis
Structure and Sorption Properties of Nickel-3-Amino-Isonicotinate (Ni-NH2-INA), a Microporous Material for CO2 Capture Application
Synergizing Structural and Functional Hierarchy in Porous Catalysts and Sensors for Mitigation of Aqueous Pollutants.
Thermodynamic Stability of Boron Imidazolate Frameworks (BIFs) Synthesized by Mechanochemistry
Uncovering Structure-property Relationships in Complex, Inhomogeneous Materials: High-throughput Calculation of Stochastic Materials
Utilizing, Tuning, and Modeling Adsorption in Flexible MOFs for Improved Separation of Binary Mixtures

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