کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
4763852 | 1423255 | 2017 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular dynamics method to simulate the process of hydrate growth in the presence/absence of KHIs
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Recently, two derivatives of PVP named PVP-A and PVP-E were synthesized by our group and PVP-A was verified to have good inhibition performance by experiments. PVP-A and PVP-E were obtained by introducing a butyl ester group and a butyl ether group into PVP molecules, respectively. In this work, the inhibition process of hydrate growth at molecular level was simulated to explore the inhibition performance of PVP-A, PVP-E, and PVP and clarified their inhibition mechanism. Our simulation results show that PVP-A has the best inhibition performance among these selected KHIs which was in accordance with experiments. The binding interactions between inhibitors and liquid water molecules play a significant role in inhibition performance of KHIs. The strong binding effect could greatly disrupt the hydrogen-bond structure between the water molecules in the vicinity of hydrate nucleus surface and attract more water molecules to form hydrogen bond with KHIs rather than build hydrate clathrate on the surface of hydrate nucleus and therefore prevents the hydrate nucleus reaching the critical nuclear size for subsequent spontaneous growth.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Engineering Science - Volume 164, 8 June 2017, Pages 307-312
Journal: Chemical Engineering Science - Volume 164, 8 June 2017, Pages 307-312
نویسندگان
Zhi Li, Fei Jiang, Huibo Qin, Bei Liu, Changyu Sun, Guangjin Chen,