(130f) A Simple, Compatible, and Accurate Atomistic Force Field for Iron Oxides: Towards Realistic Modeling of Interface Chemistry

Metals and alloys, particularly steel and iron-based materials, are extensively used in the oil and gas industry for drilling equipment, pipelines, storage tanks, and refinery infrastructure. These materials are chosen for their mechanical strength, thermal stability, and cost-effectiveness. However, their interaction with crude oil and petroleum derivatives poses significant challenges, including corrosion, fouling, embrittlement, and catalyst deactivation. Therefore, a detailed understanding of iron-crude oil interactions^1,2 is crucial for developing corrosion-resistant materials, anti-fouling coatings, and reducing deposition at various stages of oil production. Molecular modeling and simulations hold significant potential to unravel critical insights into atomic-scale interaction mechanisms between crude oil and surfaces³. However, the absence of accurate atomistic models in the current literature limits our ability to fully understand and predict the complexities of these interactions, hindering progress in scientific and technological advancements.

This work introduces INTERFACE force field (IFF)^4,5 a simple, compatible, and accurate atomistic force field for iron oxide polymorphs and pH-resolved surfaces. The developed all-atom models reproduce bulk, mechanical, surface, and interfacial properties in quantitative agreement with experiments. The model deviates by less than 0.5% in lattice parameters and density, less than 5% in surface energy, and less than 10% (to the extent known) in mechanical properties compared to experimental data. These models can be integrated with existing atomistic models for a wide range of compounds (including solvents, inorganic compounds, organic compounds, biomolecules, and polymers) and are compatible with several force fields (like CHARMM, CVFF, AMBER, OPLS-AA, PCFF, and COMPASS). Additionally, we investigate the adsorption behavior of different polymers on metal oxide surfaces to provide insights into the interaction of functional groups of polymers and metal oxide surfaces. The validated all-atom force field and adsorption studies aid in the development of advanced coatings for metal and metal alloys, fostering progress in sustainable surface treatment technologies.

References:

1. Prashil Badwaik, Shubham Chobe, and Ateeque Malani. "Computational Study of Asphaltene Adsorption on Carbonate Surface: Role of Molecular Structure and Oil Phase." Energy & Fuels, 38, 17355 (2024): https://doi.org/10.1021/acs.energyfuels.4c01744
2. Prashil Badwaik, Shubham Chobe, and Ateeque Malani. "Investigation of Light Oil–Rock Interactions Using Molecular Dynamics Simulations." Energy & Fuels 37, 15523 (2024): https://doi.org/10.1021/acs.energyfuels.3c02424
3. Shubham Chobe, Prashil Badwaik and Ateeque Malani. "Probing the Energy Landscapes and Adsorption of Asphaltene Molecules near Silica Surface.", Fluid Phase Equilibria, 591, 114295 (2024): https://doi.org/10.1016/j.fluid.2024.114295
4. Kanhaiya, Krishan, Michael Nathanson, Pieter J. in’t Veld, Cheng Zhu, Ilia Nikiforov, Ellad B. Tadmor, Yeol Kyo Choi, Wonpil Im, Ratan K. Mishra, and Hendrik Heinz. "Accurate force fields for atomistic simulations of oxides, hydroxides, and organic hybrid materials up to the micrometer scale." Journal of Chemical Theory and Computation 19, 8293 (2023): https://doi.org/10.1021/acs.jctc.3c00750
5. Prashil Badwaik, Samir Darouich, Cheng Zhu, Karnajit Sen, Eduard Schreiner, Patrick Keil, Ateeque Malani, Hendrik Heinz, and Ratan K. Mishra, "Accurate Force Fields of Iron Oxide Polymorphs and pH-Resolved Surface: From Model Development to Application" (Manuscript Under Preparation).