کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
671237 | 1459096 | 2008 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A multiscale modeling demonstration based on the pair correlation function
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
جریان سیال و فرایندهای انتقال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
For systems with interatomic interactions that are well described by pairwise potentials, the pair correlation function provides a vehicle for passing information from the molecular-level to the macroscopic level of description. In this work, we present a complete demonstration of the use of the pair correlation function to simulate a fluid at the molecular and macroscopic levels. At the molecular-level, we describe a monatomic fluid using the Ornstein-Zernike integral equation theory closed with the Percus-Yevick approximation. At the macroscopic level, we perform a multiscale simulation with macroscopic evolution equations for the mass, momentum, temperature, and pair correlation function, using molecular-level simulation to provide the boundary conditions. We perform a self-consistency check by comparing the pair correlation function that evolved from the multiscale simulation with the one evaluated at the molecular-level; excellent agreement is achieved.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Non-Newtonian Fluid Mechanics - Volume 152, Issues 1â3, June 2008, Pages 140-147
Journal: Journal of Non-Newtonian Fluid Mechanics - Volume 152, Issues 1â3, June 2008, Pages 140-147
نویسندگان
Carrie Y. Gao, Donald M. Nicholson, David J. Keffer, Brian J. Edwards,