کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5372674 1504180 2017 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical study of carbon dioxide adsorption and diffusion in MIL-127(Fe) metal organic framework
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical study of carbon dioxide adsorption and diffusion in MIL-127(Fe) metal organic framework
چکیده انگلیسی


- Gibbs Ensemble Monte Carlo simulations of CO2 in rigid MIL-127 are performed.
- Adsorption structure and diffusion of CO2 in rigid MIL-127 are studied.
- New insight into CO2 capture and migration in MIL-127 could be obtained.

The UFF force field is found to reproduce the adsorption isotherm of carbon dioxide in MIL-127(Fe) well. It has therefore been used to investigate the structure and self-diffusion of carbon dioxide molecules in the MIL which is a candidate for membrane or adsorption application. The structure of the adsorbed phase shows different regions of high concentration. The highest particle concentration was found in the central regions of the channels. The self-diffusion coefficient slightly increases with the loading for low concentration of guest molecules while for higher concentrations it decreases because of mutual hindrance of guest molecules.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 491, 10 July 2017, Pages 118-125
نویسندگان
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