کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10378778 | 880762 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Monte Carlo and molecular dynamics simulations of methane in potassium montmorillonite clay hydrates at elevated pressures and temperatures
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
شیمی کلوئیدی و سطحی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Monte Carlo and molecular dynamics simulations of methane in potassium montmorillonite clay hydrates at elevated pressures and temperatures Monte Carlo and molecular dynamics simulations of methane in potassium montmorillonite clay hydrates at elevated pressures and temperatures](/preview/png/10378778.png)
چکیده انگلیسی
The structure and dynamics of methane in hydrated potassium montmorillonite clay have been studied under conditions encountered in sedimentary basin and compared to those of hydrated sodium montmorillonite clay using computer simulation techniques. The simulated systems contain two molecular layers of water and followed gradients of 150 barâkmâ1 and 30 Kâkmâ1 up to a maximum burial depth of 6 km. Methane particle is coordinated to about 19 oxygen atoms, with 6 of these coming from the clay surface oxygen. Potassium ions tend to move away from the center towards the clay surface, in contrast to the behavior observed with the hydrated sodium form. The clay surface affinity for methane was found to be higher in the hydrated K-form. Methane diffusion in the two-layer hydrated K-montmorillonite increases from 0.39Ã10â9Â m2sâ1 at 280 K to 3.27Ã10â9Â m2sâ1 at 460 K compared to 0.36Ã10â9Â m2sâ1 at 280 K to 4.26Ã10â9Â m2sâ1 at 460 K in Na-montmorillonite hydrate. The distributions of the potassium ions were found to vary in the hydrates when compared to those of sodium form. Water molecules were also found to be very mobile in the potassium clay hydrates compared to sodium clay hydrates.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Colloid and Interface Science - Volume 282, Issue 2, 15 February 2005, Pages 422-427
Journal: Journal of Colloid and Interface Science - Volume 282, Issue 2, 15 February 2005, Pages 422-427
نویسندگان
James O. Titiloye, Neal T. Skipper,