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USD 25 /hr

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Hire Mobina M.

Iran

USD 25 /hr

Multi-Scale Simulation (DFT, MD, MC) and Corrosion Interface Modeling

Profile Summary

I am a computational materials scientist with a PhD in Materials Science, specializing in multi-scale modeling and simulation of metallic surfaces and protective coatings. My research focuses on atomistic and molecular-level simulations using DFT, molecular dynamics (MD), and Monte Carlo methods to investigate adsorption mechanisms, interface stability, and inhibitor–metal interactions. I have extensive experience using Material Studio and related computational tools to explore surface chemistry, corrosion inhibition, and film–substrate interactions. My expertise also includes data-driven modeling and structure–property correlation for coating design and material performance prediction. I have authored several peer-reviewed papers in corrosion protection and surface engineering and collaborated in multidisciplinary projects combining computational chemistry and materials design. I am passionate about applying atomistic simulations and theoretical modeling to accelerate material discovery and optimization

Subject Matter Expertise

• ☆ Materials Science & Engineering
• ☆ Electrochemistry
• ☆ Surface Chemistry
• ☆ Corrosion
• ☆ Data Analysis
• ☆ Computer Simulation/Computational Modeling

Services

• Data & AI
• Product Development

Data & AI Predictive Modeling

Product Development Formulation

Work Experience

Technical Inspector

IRICO

September 2024 - Present

Education

Ph.D, Materials Science and Engineering

Amirkabir University of Technology - Iran

September 2021 - September 2024

Certifications

• Certification details not provided.

Publications

JOURNAL ARTICLE

Mobina Moradi, Milad Rezaei, Pirooz Marashi, William Mark Rainforth (2025). Theoretical evaluation of anti-corrosion PANI-composite coating based on protection and interface mechanical features using Molecular dynamics, Monte Carlo, and DFT simulations . Surfaces and Interfaces.

Mobina Moradi, Milad Rezaei, Pirooz Marashi, William Mark Rainforth (2025). Evaluation of localized corrosion resistance in wireless anodic protection of PANI-304SS galvanic couple in the presence of gabapentin inhibitor: Molecular dynamics, Monte Carlo and electrochemical noise measurements . Journal of Molecular Liquids.

Mobina Moradi, Milad Rezaei, Pirooz Marashi, William Mark Rainforth (2025). Poly(aniline/aminophenol)-wrapped graphene nanoplates loaded with gabapentin inhibitor as a filler in poly(aniline/vinylalcohol/aminophenol)/acrylic coating to endow corrosion/wear durability by triple protection mechanism . Journal of Industrial and Engineering Chemistry.

Mobina Moradi, Milad Rezaei, Pirooz Marashi, William Mark Rainforth (2025). Poly(aniline/aminophenol)-wrapped graphene nanoplates loaded with gabapentin inhibitor as a filler in poly(aniline/vinylalcohol/aminophenol)/acrylic coating to endow corrosion/wear durability by triple protection mechanism . Journal of Industrial and Engineering Chemistry.

Mobina Moradi, Milad Rezaei, Pirooz Hoveida Marashi, William Mark Rainforth (2024). Enhanced Anticorrosion, Antifouling, and Tribological Properties of PANI Composite Coating Reinforced by PVA, 2-Aminophenol, and Acrylic to Fabricate Sustainable Passive Film on 304 SS . ACS Applied Polymer Materials.

Mobina Moradi, Milad Rezaei, Pirooz Marashi, William Mark Rainforth (2024). Smart Doped Polyaniline Coating for Wireless Anodic Protection of AISI 304 Stainless Steel in a Corrosive Medium Containing Sulfate and Chloride Ions: Electrochemical and DFT Evaluations . Langmuir.

Mobina Moradi, Pirooz Marashi, Milad Rezaei (2024). An experimental study and Monte Carlo simulation about the polyaniline coating dopants impact on long-time corrosion resistance of 304 SS . Journal of Industrial and Engineering Chemistry.

Mobina Moradi, Milad Rezaei (2022). Corrosion protection mechanisms of graphene oxide-reinforced polypropylene coating for mild carbon steel by advanced molecular dynamics simulations with emphasis on resistance to water and chloride ion penetration . Journal of Molecular Liquids.

Mobina Moradi, Milad Rezaei (2022). Electrochemical noise analysis to evaluate the localized anti-corrosion properties of PP/graphene oxide nanocomposite coatings . Journal of Electroanalytical Chemistry.

Mobina Moradi, Milad Rezaei (2022). Long-term experimental evaluation and molecular dynamics simulation of polypropylene/graphene oxide nanocomposite coating in 3.5 wt% NaCl solution . Progress in Organic Coatings.

Mobina Moradi, Milad Rezaei (2022). Construction of highly anti-corrosion and super-hydrophobic polypropylene/graphene oxide nanocomposite coatings on carbon steel: Experimental, electrochemical and molecular dynamics studies . Construction and Building Materials.