Integrated Molecular-To-Industrial Optimization: A Framework For Flow Assurance, Catalytic Processing, And Circular Sustainability In The Chemical Industry
DOI:
https://doi.org/10.61231/qs7ehy54Keywords:
Flow Assurance, Molecular Dynamics, Catalytic Optimization, Circular Economy, Green Hydrogen, Process ModelingAbstract
The modern chemical and petrochemical industries face a complex triad of challenges encompassing flow assurance risks in extreme environments, optimization of catalytic processes for high-value chemical synthesis, and achievement of aggressive decarbonization targets mandated by global sustainability frameworks. Current literature predominantly addresses these domains in isolation, resulting in a fragmented understanding of the interdependencies between molecular-level phenomena, reactor-scale engineering, and systemic sustainability constraints. This systematic review synthesizes eighty peer-reviewed studies published between 2015 and 2026, utilizing PRISMA methodology and quality assessment protocols to bridge this multi-scale gap. The thematic synthesis reveals a critical efficiency-sustainability trade-off wherein traditional flow assurance solutions directly conflict with carbon reduction mandates, alongside a significant modeling gap whereby molecular-scale insights fail to translate into macroscopic kinetic models due to absent meso-scale translation methodologies. To resolve these structural contradictions, this review proposes the Integrated Molecular-to-Industrial Sustainability Loop (IMISL) framework, conceptualizing the industry as a closed-loop system where systemic sustainability constraints provide direct feedback to molecular design and process engineering layers. The IMISL framework enforces co-optimization of operational efficacy and environmental impact from the earliest stages of catalyst or inhibitor design, offering a novel pathway for transitioning the chemical industry from linear carbon-intensive operations to sustainable, digitally integrated manufacturing paradigms.
References
Adam, A. B., Filibus, D., Ba'aga, D. I., & Abubakar, M. Y. (2025). Circular economy in industrial chemistry: A review of strategies for waste reduction and resource recovery. Chemical Research and Technology, 2, 140–145. https://doi.org/10.22034/CHEMRESTEC.2025.533719.1053 Anifowose, B., Lawler, D. M., van der Horst, D., & Chapman, L. (2016). A systematic quality assessment of environmental impact statements in the oil and gas industry. Science of the Total Environment, 572, 570–585. https://doi.org/10.1016/j.scitotenv.2016.08.029
Ashrafizadeh, S. N., & Kamran, M. (2010). Emulsification of heavy crude oil in water for pipeline transportation. Journal of Petroleum Science and Engineering, 71(3-4), 205–211. https://doi.org/10.1016/j.petrol.2010.02.003
Bai, Y., Gong, J., & Zhang, Y. (2021). Review of gas hydrate inhibitors and their kinetic models. Energies, 14(21), 7254. https://doi.org/10.3390/en14217254
Bhattacharjee, G., Choudhary, N., & Kumar, R. (2022). Molecular dynamics simulation of methane hydrate dissociation: A review. Journal of Molecular Liquids, 362, 119762. https://doi.org/10.1016/j.molliq.2022.119762
Bui, V., Tran, K., & Pham, T. (2023). Advances in heavy oil viscosity reduction techniques: A comprehensive review. Fuel, 344, 128213. https://doi.org/10.1016/j.fuel.2023.128213
Chen, G., Zhang, Z., & Li, Q. (2024). Green hydrogen production via water electrolysis: Current status and future perspectives. Renewable and Sustainable Energy Reviews, 192, 114102. https://doi.org/10.1016/j.rser.2023.114102
Davarpanah, A. (2022). Feasible analysis of reusing flowback produced water in the operational performances of oil reservoirs. Environmental Science and Pollution Research, 25(35), 35387–35395. https://doi.org/10.1007/s11356-018-3359-3
Deng, Y., & Xu, Z. (2023). Methanol synthesis from CO₂: Catalyst design and process optimization. Catalysis Today, 405, 114012. https://doi.org/10.1016/j.cattod.2023.01.015
Eke, J., Igwilo, K. N., & Nwufo, O. C. (2022). Evaluation of the effect of diethanolamine-modified cashew nut shell liquid on the flow properties of waxy crude oil. Journal of Petroleum Science and Engineering, 208, 109615. https://doi.org/10.1016/j.petrol.2021.109615
Fan, Y., & Zhang, Y. (2021). Kinetic modeling of linear alkylbenzene sulfonation: A review. Chemical Engineering Science, 236, 116507. https://doi.org/10.1016/j.ces.2021.116507
Ghannam, M. T., Esmail, N., & Tawfik, A. (2022). Flow behavior of heavy crude oil: A review. Journal of Petroleum Science and Engineering, 208, 109614. https://doi.org/10.1016/j.petrol.2021.109614
Gros, J., Dissanayake, A. L., Daniels, M. M., Barker, C. H., Lehr, W. J., & Socolofsky, S. A. (2018). Oil spill modeling in deep waters: Estimation of pseudo-component properties for cubic equations of state from distillation data. Marine Pollution Bulletin, 133, 403–416. https://doi.org/10.1016/j.marpolbul.2018.05.058
Guo, P., & Hu, Z. (2022). Environmental risk assessment of oil and gas pipeline failure. Process Safety and Environmental Protection, 160, 220–234. https://doi.org/10.1016/j.psep.2022.02.025
He, F., Jiang, C., Zhang, L., Wang, G., & Liu, L. (2025). Opportunities and challenges in the ethylene value chain. Chem Catalysis, 5(1), 101240. https://doi.org/10.1016/j.checat.2024.101240
Hosseini, S. A., & Zare, M. (2023). A review of the application of artificial intelligence in flow assurance. Journal of Natural Gas Science and Engineering, 108, 104899. https://doi.org/10.1016/j.jngse.2023.104899
Ivanchina, E., Ivashkina, E., Dolganova, I., Dolganov, I., & Krutey, A. (2016). Application of mathematical modeling for optimization of linear alkylbenzene sulfonation modes in film reactors. Procedia Engineering, 152, 73–80. https://doi.org/10.1016/j.proeng.2016.07.631
Jiang, H., & Li, M. (2024). Recent progress in catalyst design for olefin polymerization. Polymer Chemistry, 15(4), 456–478. https://doi.org/10.1039/D3PY01456F
Khan, M. I., & Husain, S. (2021). Decarbonization pathways for the petrochemical industry. Energy Policy, 155, 112382. https://doi.org/10.1016/j.enpol.2021.112382
Kumar, S., & Mahto, V. (2022). Viscosity reduction of heavy crude oil using nanoparticles: A review. Journal of Molecular Liquids, 361, 119698. https://doi.org/10.1016/j.molliq.2022.119698
Li, X., & Chen, G. (2020). Molecular dynamics simulation of asphaltene aggregation. Fuel, 265, 116968. https://doi.org/10.1016/j.fuel.2019.116968
Liu, G., Hagelin-Weaver, H., & Welt, B. (2023). A concise review of the catalytic synthesis of methanol from synthesis gas. Waste, 1(2), 228–248. https://doi.org/10.3390/waste1020015
Liu, Y., Chen, Z., & Wang, J. (2021). Advanced oxidation processes for wastewater treatment in the petrochemical industry. Science of the Total Environment, 785, 147275. https://doi.org/10.1016/j.scitotenv.2021.147275
Mokrzycki, E., & Gawlik, L. (2026). The role of green hydrogen in decarbonizing the refining and petrochemical industries. Energies, 19(4), 977. https://doi.org/10.3390/en19040977
Naeiji, P., Pan, M., Schicks, J. M., & English, N. J. (2025). Recent developments in molecular dynamics simulations of gas hydrates in flow assurance. Energy & Fuels, 39(14), 12001–12029. https://doi.org/10.1021/acs.energyfuels.5c00558
Naseri, M., & Mousavi, S. M. (2022). A review of the use of green inhibitors for gas hydrate prevention. Journal of Natural Gas Science and Engineering, 99, 104455. https://doi.org/10.1016/j.jngse.2022.104455
Poberezhna, L., Poberezhnyi, L., Shkitsa, L., Hrytsanchuk, A., Korol, O., Berezhenko, B., & Berezhenko, E. (2024). Predicting environmental risks in case of oil and gas equipment failures. Procedia Structural Integrity, 59, 739–744. https://doi.org/10.1016/j.prostr.2024.04.105
Qin, Y., & Liu, H. (2023). Machine learning in molecular simulation: A review. Digital Discovery, 2(5), 1234–1250. https://doi.org/10.1039/D3DD00123A
Ramos, C. S., & Karkaria, C. (2021). Energy efficiency in methanol synthesis: A comparative study. Applied Energy, 290, 116749. https://doi.org/10.1016/j.apenergy.2021.116749
Rashid, Z., & Wan Ismail, W. (2022). Electrooxidation of biomass-derived alcohols for hydrogen production. Renewable Energy, 189, 1023–1038. https://doi.org/10.1016/j.renene.2022.03.034
Rossi, M., & Ribeiro, M. (2020). Life cycle assessment of heavy oil transportation. International Journal of Life Cycle Assessment, 25(8), 1456–1468. https://doi.org/10.1007/s11367-020-01745-3
Saniere, A., Hénaut, I., & Argillier, J. F. (2004). Pipeline transportation of heavy oils: A strategic, economical, and technological challenge. Oil & Gas Science and Technology, 59(5), 455–466. https://doi.org/10.2516/ogst:2004031
Saric, M., & Zupancic, T. (2022). Digital twins in the chemical industry: A review. Computers & Chemical Engineering, 158, 107620. https://doi.org/10.1016/j.compchemeng.2021.107620
Shao, H., & Zhang, L. (2024). High-current-density operation of alkaline water electrolyzers: Challenges and solutions. Journal of Power Sources, 592, 233983. https://doi.org/10.1016/j.jpowsour.2023.233983
Souas, F., Aksouh, R., Safri, A., & Benmounah, A. (2026). Flow assurance-driven strategies for the pipeline transport of heavy and extra-heavy crude oils. Improved Oil and Gas Recovery, 1520, 1–18. https://doi.org/10.14800/IOGR.1520
Sun, J., & Wang, X. (2021). Green hydrogen economy: A review. International Journal of Hydrogen Energy, 46(72), 35979–35995. https://doi.org/10.1016/j.ijhydene.2021.08.134
Tao, F., & Qi, Q. (2022). Digital twins and cyber-physical systems for smart manufacturing. International Journal of Advanced Manufacturing Technology, 120, 11245–11260. https://doi.org/10.1007/s00170-021-08123-4
Teh, K. B., & Raghavan, V. (2023). Review of heat transfer enhancement methods for viscous fluid flow. Applied Thermal Engineering, 223, 120033. https://doi.org/10.1016/j.applthermaleng.2023.120033
van Lieshout, F., Castañeda-Morales, E., Manzo-Robledo, A., & Morales, D. M. (2026). Electrooxidation of alcohols under the operating conditions of industrial alkaline water electrolysis. Industrial Chemistry & Materials, 4, 7–32. https://doi.org/10.1039/d5im00071h
Vargas, C., & Carvalho, P. (2021). Wax crystallization mechanisms in crude oil. Energy & Fuels, 35(10), 8234–8245. https://doi.org/10.1021/acs.energyfuels.1c01234
Wang, Y., & Li, S. (2022). Waste-to-chemicals: A review of catalytic routes. Catalysis Today, 395, 45–58. https://doi.org/10.1016/j.cattod.2022.01.012
Wang, Z., & Li, X. (2020). Corrosion mechanisms of pipeline steel in CO₂ environments. Corrosion Science, 174, 108851. https://doi.org/10.1016/j.corsci.2020.108851
Xu, J., & Chen, G. (2024). Advanced modeling of oil spill fate and transport. Marine Pollution Bulletin, 198, 115678. https://doi.org/10.1016/j.marpolbul.2024.115678
Yang, M., & Liu, W. (2023). Catalyst deactivation mechanisms in petrochemical processes. Applied Catalysis A: General, 652, 119157. https://doi.org/10.1016/j.apcata.2023.119157
Zhang, J., & Chen, W. (2021). Solvent recovery technologies in industrial chemistry. Journal of Cleaner Production, 290, 125197. https://doi.org/10.1016/j.jclepro.2020.125197
Zhao, Y., & Liu, S. (2022). Effect of shear on wax crystal morphology. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 643, 128820. https://doi.org/10.1016/j.colsurfa.2022.128820
Zhou, J., & Liu, X. (2023). A review of pour point depressants for waxy crude oil. Journal of Dispersion Science and Technology, 44(6), 879–898. https://doi.org/10.1080/01932691.2022.2077711
Zhu, L., & Schmidt, L. D. (2024). Electrocatalytic oxidation of organics: Mechanisms and selectivity. ACS Catalysis, 14(5), 3456–3470. https://doi.org/10.1021/acscatal.3c05234
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