کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9577165 1645662 2019 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Influence of molecular shape on self-diffusion under severe confinement: A molecular dynamics study
ترجمه فارسی عنوان
تأثیر شکل مولکولی در خود نفوذ در محدوده شدت: مطالعه دینامیک مولکولی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی
We have investigated the effect of molecular shape and charge asymmetry on the translation dynamics of confined hydrocarbon molecules having different shapes but similar kinetic diameters, inside ZSM-5 pores using molecular dynamics simulations. The mean square displacement of propane, acetonitrile, acetaldehyde, and acetone in ZSM-5 exhibit two different regimes - ballistic and diffusive/sub-diffusive. All the molecules except propane exhibit sub-diffusive motion at time scales greater than 1 ps. The intermediate scattering functions reveal that there is a considerable rotational-translational coupling in the motion of all the molecules, due to the strong geometrical restriction imposed by ZSM-5. Overall the difference in shape and asymmetry in charge imposes severe restriction inside the ZSM-5 channels for all the molecules to different extents. Further, the behavior of molecules confined in ZSM-5 in the present study, quantified wherever possible, is compared to their behavior in bulk or in other porous media reported in literature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 516, 4 January 2019, Pages 92-102
نویسندگان
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