نوآوری‌های صنعتی

نوآوری‌های صنعتی

کاربرد زئولیت عامل‌دار شده با مایع یونی برای ساخت غشای کامپوزیتی بر پایه پلی‌ایمید برای جداسازی CO2، بخش 2: مدل‌سازی

نوع مقاله : مقاله پژوهشی

نویسندگان
محمدمهدی مفتخری‌شریف‌زاده 1
فرشید پژوم شریعتی 1
آبتین عبادی عموقین 2
حمیدرضا سنایی‌پور 3
مهدی ارجمند 4
1 گروه مهندسی شیمی، واحد علوم و تحقیقات، دانشگاه آزاد اسلامی، تهران، ایران
2 گروه مهندسی شیمی ، دانشکده فنی و مهندسی، دانشگاه اراک ، اراک، ایران
3 گروه مهندسی شیمی، دانشکده فنی و مهندسی، دانشگاه اراک، اراک، ایران
4 گروه مهندسی شیمی، واحد تهران جنوب، دانشگاه آزاد اسلامی، تهران، ایران
10.61882/jii.2.4.379
چکیده
افزایش روزافزون انتشار گازهای گلخانه‌ای، به ویژه دی‌اکسیدکربن (CO2)، به عنوان یکی از چالش‌های اساسی عصر حاضر مطرح می‌باشد که نیازمند توسعه فناوری‌های کارآمد برای جداسازی گازهاست. علاوه بر این، حذف CO2 از گاز طبیعی برای رعایت استانداردهای خط لوله انتقال گاز بسیار مهم است. در این میان، غشاهای پلیمری به دلیل مزایایی مانند مصرف انرژی پایین و هزینه عملیاتی مناسب، گزینه امیدبخشی محسوب می‌شوند. با این حال، محدودیت ذاتی این غشاها در موازنه بین نفوذپذیری و گزینش‌پذیری، کارایی آنها را تحت تأثیر قرار می‌دهد. برای غلبه بر این چالش، غشاهای شبکه آمیخته (MMMs) با ترکیب شبکه پلیمری و پرکن‌های معدنی توسعه یافته‌اند که قابلیت غلبه بر محدودیت‌های غشاهای مرسوم را دارند. مطالعه حاضر برای بررسی عملکرد MMMs از طریق اصلاح سطح زئولیت Na-Y با مایع یونی [OMIM][PF6] به کمک ترکیبی از شبیه‌سازی دینامیک مولکولی (MD) و مدل‌سازی ریاضی بناگذاری شده و به دنبال درک رابطه بین ساختار و عملکرد این غشاها و بهینه‌سازی مورفولوژی از طریق کنترل پارامترهای مؤثر بر تراوایی و گزینش‌پذیری گازها و پیش‌بینی دقیق رفتار انتقال گاز می‌باشد. نتایج نشان داد که این رویکرد جدید موجب افزایش 89 درصدی تراوایی CO2 و بهبود 90 درصدی گزینش‌پذیری CO2/CH4 می‌شود. تحلیل‌های انجام شده مکانیسم‌های کلیدی انتقال گاز را از طریق بررسی انرژی جذب و توزیع حجم آزاد (FFV) شناسایی کرده است. همچنین مدل توسعه یافته چیو-گالند با دقت 99.5 درصد قادر به تخمین تراوایی گازهاست. این مطالعه محدوده بهینه بارگذاری زئولیت (5 درصد وزنی) را برای جلوگیری از تجمع ذرات و حفظ یکپارچگی غشا تعیین نموده است. یافته‌های این پژوهش با ارائه بینش‌های بنیادین درباره روابط ساختار-عملکرد در غشاهای شبکه آمیخته، گامی مؤثر در جهت توسعه نسل جدیدی از غشاهای کارآمد برای جداسازی CO2 برداشته است.
کلیدواژه‌ها
غشای شبکه آمیخته
پلی‌ایمید
زئولیت-Y
مایع یونی
جداسازی گاز
مدل‌سازی تراوایی گاز
شبیه‌سازی دینامیک مولکولی

عنوان مقاله English

Application of ionic liquid-functionalized zeolite to prepare a polyimide-based composite membrane for CO2 separation, part II: Modeling

نویسندگان English

Mohammad Mehdi Moftakhari Sharifzadeh 1
Farshid Pajoum Shariati 1
Abtin Ebadi Amooghin 2
Hamidreza Sanaeepur 3
Mehdi Ardjmand 4
1 Department of Chemical Engineering, SR.C., Islamic Azad University, P.O. Box 1477893855, Tehran, Iran
2 Department of Chemical Engineering, Faculty of Engineering, Arak university, Arak, Iran
3 Department of Chemical Engineering, Faculty of Engineering, Arak University, Arak 38156-8-8349, Iran
4 Department of Chemical Engineering, South Tehran Branch, Islamic Azad University, P.O. Box 11365-4435, Tehran, Iran
چکیده English

Rising emissions of greenhouse gases, particularly carbon dioxide (CO2), have emerged as one of the most critical challenges of our era, necessitating the development of efficient gas separation technologies. Additionally, removing CO2 from natural gas is critical to meeting gas transport pipeline standards. Among various approaches, polymeric membranes have gained significant attention as promising candidates due to their advantages such as low energy consumption and favorable operational costs. However, the inherent limitation of these membranes in the permeability/selectivity trade-off compromises their separation efficiency. To overcome this challenge, mixed matrix membranes (MMMs) have been developed by incorporating inorganic fillers into polymer matrices, demonstrating the capability to surpass the limitations of conventional membranes. The present study investigates the performance of MMMs through surface modification of Na-Y zeolite with ionic liquid, employing an integrated approach combining molecular dynamics (MD) simulations and mathematical modeling, following to understand the structure-performance relationship of the membranes and optimize morphology by controlling the parameters affecting gas permeability and selectivity and accurately predicting gas transport behavior. The results demonstrated that this innovative approach leads to an 89% enhancement in CO2 permeability and a 90% improvement in CO2/CH4 selectivity. Comprehensive analyses have identified the fundamental gas transport mechanisms through detailed examination of adsorption energy and fractional free volume (FFV) distribution. Furthermore, the developed Chiu-Glandt model exhibits exceptional predictive capability with 99.5% accuracy in estimating gas permeabilities. This study has established 5.0 wt% as the optimal zeolite loading to prevent particle aggregation while maintaining membrane integrity. The findings of this research provide fundamental insights into the structure-performance relationships of MMMs, representing a significant advancement toward developing next-generation high-performance membranes for CO2 separation.

کلیدواژه‌ها English

Mixed matrix membrane
Gas separation
polyimide
Zeolite-Y
Ionic liquid
Gas Permeation Model
Molecular Dynamic Simulation
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