کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9588542 | 1506641 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantum computation of the thermodynamics, structural and transport properties of Lennard-Jones liquid systems: The Feynman-Hibbs approach
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The properties of liquid helium, liquid methane and liquid neon are calculated over a large range of temperature from classical molecular dynamics simulations. The molecular interactions are represented by Lennard-Jones pair potentials supplemented by quantum corrections following the Feynman-Hibbs approach. Results include thermodynamics, structural and transport properties for the quantum and the classical Lennard-Jones models. By increasing the number of iterations, we observe a decrease in the uncertainties in the stress autocorrelation function. The data reported in the paper are also compared, where possible, with previous path-integral simulation results and with available experimental information.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 122, Issues 1â3, 15 November 2005, Pages 69-73
Journal: Journal of Molecular Liquids - Volume 122, Issues 1â3, 15 November 2005, Pages 69-73
نویسندگان
N. Tchouar, M. Benyettou, F. Ould Kadour,