Probing Methane Adsorption in MIL Metal-Organic Frameworks using Molecular Dynamics Simulations

Document Type : Original Article

Authors
Saman Banijamali 1
Hedayat Azizpour 2
Parissa Khadiv parsi 2
1 M.Sc. Student, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran , Iran
2 Assistant Professor, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran
20.1001.1/jgt.2024.2015403.1030
Abstract
In this study, we investigated the adsorption properties of three metal-organic frameworks (MOFs): MIL-101(Cr), MIL-100(Fe), and MIL-100(Al), for high-pressure methane storage in Adsorbed Natural Gas (ANG) applications. Utilizing the Materials Studio software and Monte Carlo simulations, we conducted molecular dynamics simulations under a constant pressure of 35 atm and a temperature of 300 K. The results revealed distinct methane adsorption capacities for each MOF, with values of 0.008 g, 0.089 g, and 0.035 g of methane per gram of adsorbent for MIL-101(Cr), MIL-100(Fe), and MIL-100(Al), respectively. To validate our findings, we compared the calculated adsorption capacity of MIL-101(Cr) with experimental data, resulting in a close match with the reported value of 0.036 g of methane per gram of absorbent. The simulations also unveiled insights into the adsorption patterns, demonstrating that methane molecules selectively interacted with different regions of the frameworks based on their orientation. Our study suggests that MOFs hold promise as suitable adsorbents for natural gas storage in ANG technologies. Among the three studied MOFs, MIL-100(Al) emerged as the most efficient option, presenting potential for future industrial-scale implementation, subject to economic and production considerations. These results further emphasize the significance of nanomaterials, particularly MOFs, in advancing ANG development and highlight the importance of validation with experimental data to ensure accuracy and reliability.

Keywords

Subjects

Article Title Persian

بررسی جذب متان در چارچوب‌های فلزی-آلی MIL با استفاده از شبیه‌سازی دینامیک مولکولی

Authors Persian

سامان بنی جمالی 1
هدایت عزیزپور 2
پریسا خدیوپارسی 2
1 دانشجوی کارشناسی ارشد مهندسی شیمی، دانشکده مهندسی شیمی، دانشکدگان فنی، دانشگاه تهران ، تهران، ایران
2 استادیار، دانشکده مهندسی شیمی، پردیس دانشکده های فنی، دانشگاه تهران، تهران، ایران
Abstract Persian

در این مطالعه، خواص جذب سه چارچوب فلز-آلی MIL-101 (Cr)، MIL-100 (Fe) و MIL-100 (Al) - برای ذخیره‌سازی متان با فشار بالا در گاز طبیعی جذب شده بررسی شد. با استفاده از نرم‌افزار Materials Studio و شبیه‌سازی مونت‌کارلو، شبیه‌سازی دینامیک مولکولی تحت‌فشار ثابت ۳۵ اتمسفر و دمای ۳۰۰ کلوین انجام شد. میزان جذب به ترتیب ۰.۰۰۸، ۰.۰۸۹ و ۰.۰۳۵ گرم متان در هر گرم جاذب برای MIL-101 (Cr)، MIL-100 (Fe) و MIL-100 (Al) گزارش شد. برای تأیید یافته‌ها، ظرفیت جذب محاسبه‌شده MIL-101 (Cr) با داده‌های تجربی مقایسه شد که تطابق نزدیک با مقدار گزارش شده ۰.۰۳۶ گرم متان در هر گرم جاذب نتیجه شد. شبیه‌سازی‌ها همچنین بینش‌هایی را در مورد الگوهای جذب آشکار کردند و نشان دادند که مولکول‌های متان به‌طور انتخابی با مناطق مختلف چارچوب‌ها بر اساس جهت‌گیری‌شان برهمکنش دارند. این مطالعه نشان می‌دهد که MOFها به‌عنوان جاذب‌های مناسب برای ذخیره‌سازی گاز طبیعی در فناوری‌های ANG نوید دارند. در میان سه MOF مورد مطالعه، MIL-100 (Al) به‌عنوان کارآمدترین گزینه ظاهر شد که با توجه به ملاحظات اقتصادی و تولیدی، پتانسیل را برای پیاده‌سازی در مقیاس صنعتی آینده ارائه می‌دهد.

Keywords Persian

چارچوب فلز-آلی (MOF)
جذب متان
فناوری گاز طبیعی جذب شده (ANG)
شبیه‌سازی دینامیک مولکولی
شبیه‌سازی مونت‌کارلو
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Journal of Gas Technology
Volume 8, Issue 1 - Serial Number 10
September 2023
Pages 15-24