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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Design and Simulation of Materials (CDSM 2018): Computational Design of Materials
Presentation Title Separation Oxide and Fluride and Sulfur Gases with Hydrogen in Aluminium Industry by Carbon Nano Tube (Monte Carlo Simulation)
Author(s) Mohsen Amerisiahooei, Khirollah Baharvand, Mohammad Yousefi
On-Site Speaker (Planned) Mohsen Amerisiahooei
Abstract Scope The aluminium indndustry has been identified as a major contributor to GHG emissions and is therefore under particular scrutiny from the Intergovernmental Panel on Climate Change (IPCC), one of whose targets is to reduce these emissions by 50 to 85% by2050.This study has been conducted to gure out the adsorption and separation of greenhouse gas emissions with hydrogen on (8,8) armchair carbon nanotubes (CNTs). Lennaed-Jones potential was used for gas-gas and gas- carbon nanotube interactions and the potential parameters for the carbon-gas and carbon- carbon interactions were obtained from the Lorenz-Berthelot combining rules. My calculations have shown that adsorption between hydrogen and these gases in aluminum smelter is possible and separation between studied gases in inside and rst layer of outside carbon nanotube is possible
Proceedings Inclusion? Planned: Supplemental Proceedings volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Path Planning Algorithm for Functionally Graded Materials Design
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Application of Computational Thermodynamics in Yittria Stablized Zirconia System
Atomate: A High-level Interface to Generate, Execute, and Analyze Computational Materials Science Workflows
Automated Computer Design of Kinematically Active Molecular Materials
Building a Co Diffusion Mobility Database for γ/γ’ Co-Superalloys
Calphad-type Assessment of the Ni-Ti-Hf System Combined with the DFT Calculations
Computational Design and Simulation of Ultralow Modulus, Hysteresis-free, and Linear Pseudo-elastic Shape Memory Alloy
Computational Design of Metastable Austenite in the Advanced Transformation Induced Plasticity Steels
Computational Microstructure Characterization and Reconstruction for Multi-scale Analysis of Multi-phase AHSS
Computational Thermodynamic and Machine Learning Approach to Accelerate the Design of High-temperature Alloys
Computational Thermodynamics Aided Design of Co-based γ'-strengthened Superalloys
Coupling Void Coalescence Criteria in Finite Element Models: Application to Tensile Test
Design of a New Multi-element Beta Titanium Alloy Based on D-electron Method
Diffusion Couple Experiments to Support the Development of a Diffusion Mobility Database for the Co-Al-W-Ni-Cr-Ta System
Effect of Stability of Critical Phases in Nickel-based Superalloys: Combined Machine Learning and CALPHAD Approach
ICME-Based Computational Materials Genomic Design
Investigation of Order-disorder Transition in Multi-principal-element Alloys
Machine Learning as the "I" in ICME: Integrating Experiment, Simulation, and Theory for Alloy Design
Materials-by-design: A Mechanism-based Approach
Materials Design Simulator for Al-Ce Based Alloys
Microstructure Evolution and Simulation in 22MnB5 Steel during Hot Stamping
Modeling of Solute-dependent Fluidity and Hot Tearing Sensitivity of Conductive Aluminum Alloys
Modelling of Mechanical Behavior at High Strain Rate of TI-6AL-4V Manufactured by Means of Direct Metal Laser Sintering Technique
Multiscale Modeling for Systematic Design of Metallic Microstructures to Provide Resistance to Fatigue and Wear
On the Fly Efficient Global Optimization Techniques to Accelerate Materials Design
On the Gibbs Energies of Stable and Metastable Simple Oxides
Optimizing Elastic Moduli of the Silicate Glasses through High-throughput Atomistic Modeling and Machine Learning Techniques
Predicting Microstructural Evolution in Oxidation Resistant Coatings during Manufacturing and during Degradation in Service
Prediction of the Abrasive Wear Behaviour of Heat Treated Aluminium-clay Composites
Quantitative Defect Chemistry Analysis of (La1-xCax)yFeO3δ Perovskite
Reduced Order Modelling and Smart Regression Sampling of Energy Landscapes
Searching for Corrosion Resistant Mg Alloys Using Genetic Algorithms
SEGROcalc: A Software Tool for Integrated Computational Grain Boundary Engineering
Separation Oxide and Fluride and Sulfur Gases with Hydrogen in Aluminium Industry by Carbon Nano Tube (Monte Carlo Simulation)
Study on the Effect of Applied Pressure on Directional Dendritic Growth by In-situ Observation
The Fundamental Thermodynamic Investigation on the Grade 91 Alloy
Theoretical Investigation of Vacancy Concentration and its Effect on the Kinetics of B2 – L21 Ordering in Ni-Co-Mn-In MetaMagnetic Shape Memory Alloys
Thermodynamic Database for Co-Al-W-Ni-Ti-Ta-Cr Based Superalloys
Thermodynamic Modeling with Uncertainty Quantification and its Implications for Additive Manufacturing
Thermodynamic Properties of Cu–Pb–F Ternary System
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