نشریه علمی فرآیند نو

نشریه علمی فرآیند نو

عملکرد جذبی چارچوب فلزی-آلی CALF-20 برای جذب دی اکسیدکربن از گاز دودکش: مطالعه شبیه‌سازی مولکولی با استفاده از RASPA

نوع مقاله : پژوهشی

نویسندگان
محمدصادق خدادادی 1
احد قائمی 2
1 پژوهشگر دکتری مهندسی شیمی، دانشگاه علم و صنعت ایران
2 استاد مهندسی شیمی، دانشگاه علم و صنعت ایران
10.22034/farayandno.2026.2081238.2033
چکیده
در پژوهش حاضر، عملکرد چارچوب فلزی-آلی CALF-20 برای جداسازی دی‌اکسیدکربن از نیتروژن به روش ترکیبی تجربی-محاسباتی بررسی شده‌است. شبیه‌سازی‌ جذب با استفاده از روش مونت‌کارلو و نرم‌افزار RASPA انجام شده و نتایج با داده‌های تجربی اعتبارسنجی شده‌اند. شبیه‌سازی‌ در دمای 298/15 کلوین، فشار ۱ بار برای گازهای خالص و مخلوط 80:20 درصد CO₂/N₂ انجام گرفت. ظرفیت جذب شبیه‌سازی‌شده برای دی‌اکسیدکربن خالص و در مخلوط به ترتیب 4/13 و 1/71 میلی‌مول‌برگرم و برای نیتروژن خالص و در مخلوط به ترتیب 0/51 و 0/31 میلی‌مول‌برگرم به دست‌آمد. گزینش‌پذیری CO₂/N₂ در فشار ۱ بار و دمای 298/15 کلوین با استفاده از تئوری جذب محلول ایده‌آل برابر 22/06 و از داده‌های مستقیم شبیه سازی 20/74 محاسبه شد که اختلافی کمتر از 6 درصد بین این دو مقدار وجود دارد. داده‌های تجربی جذب دی‌اکسیدکربن مقدار 4/26 میلی‌مول‌برگرم را نشان داد که اختلافی کمتر از 3 درصد با مقدار تجربی دارد.
کلیدواژه‌ها
CALF-20
چارچوب فلزی-آلی
جذب دی‌اکسیدکربن
قوانین اختلاط
شبیه‌سازی مولکولی
RASPA
موضوعات

عنوان مقاله English

Adsorptive Performance of CALF-20 Metal–Organic Framework for CO₂ Capture from Flue Gas using Molecular Simulation

نویسندگان English

Mohammad Sadegh Khodadadi 1
Ahad Ghaemi 2
1 PHD Resercher of Chemical Engineering, Iran University of Sceince and Technology
2 Professor of Chemical Engineering, Iran University od Sceince and Technology
چکیده English

In this research, the performance of the CALF-20 metal-organic framework for the separation of CO₂ from nitrogen has been investigated by a combined experimental-computational approach. The adsorption simulation was performed using Monte Carlo method and the results were validated with experimental data. The simulation was performed at a temperature of 298.15 K, a pressure of 1 bar for pure and a mixture of 80:20% CO₂/N₂. The simulated adsorption capacities for CO₂ and in the mixture were 4.13 and 1.71 mmol/g, respectively, and for pure N₂ and in the mixture were 0.51 and 0.31 mmol/g, respectively. The CO₂/N₂ selectivity at 1 bar pressure and 298.15 K was calculated using the ideal solution adsorption theory to be 22.06 and from simulation data to be 20.74, with a difference of less than 6%. Experimental data showed a CO₂ adsorption of 4.26 mmol/g, which is less than 3% different from the experimental value.

کلیدواژه‌ها English

CALF-20
Metal-organic framework
CO2 capture
Mixing Rules
Molecular Simulation
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