Selective Removal of Sulfur Dioxide from Oxygen Using Porous Iron: A Molecular Dynamics Study

Document Type : Original Article

Authors
Mostafa Jafari 1
Mohammad Mahdi Yousefi 2
Ali Vatani 3
Roozbeh Sabetvand 4
1 Researcher, Institute of Liquefied Natural Gas (I-LNG), School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran
2 M.Sc. Student, Institute of Liquefied Natural Gas (I-LNG), School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran
3 Professor, Institute of Liquefied Natural Gas (I-LNG), School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran
4 Ph.D., Department of Physics and Energy Engineering, Amirkabir University of Technology, Tehran, Iran
20.1001.1/jgt.2025.2072087.1061
Abstract
Sulfur dioxide (SO₂) is a toxic pollutant generated primarily by the combustion of sulfur-containing fossil fuels, and its removal is crucial for sustainable industrial development. In this computational study, molecular dynamics (MD) simulations were employed to evaluate a porous iron membrane for separating oxygen from a SO₂ gas stream. The Fe membrane was modeled with the Embedded Atom Method (EAM), while the O₂–SO₂ mixture was described using the DREIDING force field. Equilibration confirmed the structural stability of the atomic models, reflecting appropriate MD settings and carefully chosen initial conditions. To characterize separation performance, we report SO₂ and O₂ sorption coefficients, gas–membrane interaction energies, and the membrane’s post-separation mechanical properties. The simulations further show that the initial conditions (e.g., temperature and pressure) govern the perm-selective behavior of the porous iron membrane throughout the simulation campaign. Under optimized conditions, the membrane achieved an O2 purity of ~81% and an O2 recovery of 96.7% in the designed atomic-scale purification system. This performance arises from optimum interaction between the porous iron membrane and target gas molecules. Numerically, the magnitude of the interaction energy between these modeled samples increased to -83.14 eV. This described procedure did not disturb the mechanical performance of the designed porous membrane, and the ultimate strength and Young’s modulus of them reached 212.39 MPa and 6.00 GPa (respectively) after the gas molecules selective removal process was fulfilled.
Keywords
O2/SO2 separation
Molecular dynamics
Gas purification
Membrane technology
Permeability
Perm-selectivity
Porous iron membrane
Atomic-scale purification
Subjects

Article Title Persian

حذف انتخابی SO₂ از اکسیژن با استفاده از آهن متخلخل: مطالعه دینامیک مولکولی

Authors Persian

مصطفی جعفری 1
محمدمهدی یوسفی 2
علی وطنی 3
روزبه ثابت وند 4
1 پژوهشگر، انستیتو گاز طبیعی مایع‌، دانشکده مهندسی شیمی، دانشکده فنی، دانشگاه تهران، تهران، ایران
2 دانشجوی کارشناسی ارشد، انستیتو گاز طبیعی مایع‌، دانشکده مهندسی شیمی، دانشکده فنی، دانشگاه تهران، تهران، ایران
3 استاد تمام، انستیتو گاز طبیعی مایع (I-LNG)، دانشکده مهندسی شیمی، دانشکده فنی، دانشگاه تهران، تهران، ایران
4 دکترا، دانشکده مهندسی انرژی و فیزیک، دانشگاه صنعتی امیرکبیر، تهران، ایران
Abstract Persian

دی‌اکسید گوگرد یک آلاینده سمی است که عمدتاً از احتراق سوخت‌های فسیلیِ حاوی گوگرد تولید می‌شود و حذف آن برای توسعه صنعتی پایدار حیاتی است. در این مطالعه محاسباتی، از شبیه‌سازی‌های دینامیک مولکولی (MD) برای ارزیابی یک غشای آهنی متخلخل به‌منظور جداسازی اکسیژن از جریان گازی SO2 استفاده شد. غشای Fe با روش اتم نهفته (Embedded Atom Method, EAM) مدل‌سازی شد و مخلوط O2–SO2 بامیدان نیروی DREIDING توصیف گردید. فرآیند برقراری تعادل، پایداری ساختاری مدل‌های اتمی را تأیید کرد که بازتاب‌دهنده تنظیمات مناسب MD و انتخاب دقیق شرایط اولیه بود. برای توصیف کارایی جداسازی، ضرایب جذب SO2 و O2، انرژی‌های برهم‌کنش گاز-غشاء و خواص مکانیکی غشاء پس از جداسازی گزارش می‌شوند. شبیه‌سازی‌ها همچنین نشان می‌دهند که شرایط اولیه (برای نمونه دما و فشار) رفتار جذب انتخابی غشاء متخلخل آهنی را در سراسر فرآیند شبیه‌سازی کنترل می‌کند. تحت شرایط بهینه، غشاء در سامانه پالایش در مقیاس اتمی به خلوصِ اکسیژن حدود ۸۱ درصد و بازیابی تقریب برابر با ۹۶/۷ درصد دست یافت. این عملکرد از برهم‌کنش بهینه میان غشاء متخلخل آهنی و مولکول‌های گاز هدف ناشی می‌شود. ازنظر عددی، قدر مطلقِ انرژی برهم‌کنش بین این نمونه‌های مدل شده به ۸۳/۱۴eV- افزایش یافت. این فرآیند توصیف‌شده عملکرد مکانیکی غشاء طراحی‌شده را مختل نکرد و استحکام نهایی و مدول یانگ آن به ترتیب پس از تکمیل فرآیند جداسازی انتخابی به ۲۱۲/۳۹MPa و ۶/۰۰GPa رسید.

Keywords Persian

جداسازی O2/SO2
دینامیک مولکولی
خالص‌سازی گاز
فناوری غشاء اتمی
نفوذپذیری
گزینش‌پذیری اتمی
غشاء آهن متخلخل
خالص‌سازی در مقیاس اتمی

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Journal of Gas Technology
Volume 10, Issue 1 - Serial Number 14
September 2025
Pages 69-86