کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
4763320 | 1422962 | 2017 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the consistency of NVT, NPT, μVT and Gibbs ensembles in the framework of kinetic Monte Carlo - Fluid phase equilibria and adsorption of pure component systems
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
This paper aims to show the consistency between simulations of fluid phase properties, obtained with various ensembles, developed within the framework of kinetic Monte Carlo (kMC) simulation: NVT (canonical), NPT (isothermal-isobaric systems), μVT (grand canonical) and Gibbs ensembles, to ensure the reliability of the kMC methodology. The advantages of the kMC scheme, as compared to the conventional Metropolis Monte Carlo, are: (1) accurate determination of the chemical potentials compared to the Widom insertion method, and (2) a rejection-free algorithm, making the implementation of the kMC scheme simpler. For internal consistency in a grand canonical ensemble simulation, we have developed a means to calculate the intrinsic chemical potential of the system accurately, which must be the same (within statistical error of the simulation) as the specified chemical potential to ensure convergence to equilibrium. We test the consistency of canonical (NVT-kMC) and grand canonical (GC-kMC) ensembles for argon adsorption at 87 K and 120 K in a uniform open-ended slit pore, and hence derive governing factors affecting hysteresis in the isotherm and the microscopic mechanisms of condensation and evaporation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Engineering Journal - Volume 316, 15 May 2017, Pages 243-254
Journal: Chemical Engineering Journal - Volume 316, 15 May 2017, Pages 243-254
نویسندگان
Shiliang (Johnathan) Tan, L. Prasetyo, Y. Zeng, D.D. Do, D. Nicholson,