کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1810597 | 1025566 | 2012 | 9 صفحه PDF | دانلود رایگان |
Structural and thermal behaviors of uncharged 1:1 phyllosilicates kaolinite were investigated from molecular dynamics simulations based on the CLAYFF force field. The focus is on the variation of structural properties including bulk modulus with pressure from 0 to 20 GPa under various range of temperature. The largest bulk modulus between the pressures of 200 and 800 MPa varies from 80 GPa at 298 K to 50 GPa at 1473 K. The obtained value of Cp varies between 7.8 and 13.6 Kcal mol−1 K−1 in the pressure range of 0.1 MPa–20 GPa. Besides, a huge difference was noticed regarding the computed properties at the superheating point. Finally, we show the relationship between superheating point temperature and pressure leading to a phase diagram of kaolinite.
Journal: Physica B: Condensed Matter - Volume 407, Issue 13, 1 July 2012, Pages 2462–2470