کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6619133 | 1424487 | 2018 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electric-field mapped averaging for the dielectric constant
ترجمه فارسی عنوان
میدان الکتریکی به طور متوسط برای ثابت دی الکتریک نقشه برداری شده است
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
چکیده انگلیسی
We examine the performance of mapped averaging for the computation of the dielectric constant in application to the TIP4P water potential. We compare the efficiency of conventional and mapped averaging in terms of the difficulty ratio, considering four temperatures (500â¯K, 650â¯K, 1300â¯K, and 1800â¯K) and densities from 10â6 g/cm3 to 1.0â¯g/cm3. We consider differences in the methods also with respect to correlation of samples, and system-size effects. Results for 650â¯K are compared to experimental data as represented by a correlation for the dielectric constant from the literature, with deviations of up to 25% observed. Significant advantage in efficiency is seen for the mapped-averaging approach at high temperature and low density, while being marginally less efficient at liquid-like densities. We also examine the simulation data against results from a dielectric virial series to third order in density, and suggest that an even better mapped-averaging method may be developed from consideration of pairwise interactions of the molecular dipoles.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 470, 25 August 2018, Pages 17-24
Journal: Fluid Phase Equilibria - Volume 470, 25 August 2018, Pages 17-24
نویسندگان
Weisong Lin, Andrew J. Schultz, David A. Kofke,