کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6932151 | 867636 | 2015 | 24 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the numerical treatment of dissipative particle dynamics and related systems
ترجمه فارسی عنوان
در درمان عددی دینامیک ذرات تجزیه کننده و سیستم های مرتبط
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کلمات کلیدی
Momentum conservation - حفاظت لحظه ایConfigurational temperature - دمای پیکربندیDissipative particle dynamics - دینامیک ذرات ریزدانهMolecular dynamics - دینامیک ملکولی یا پویایی مولکولیOrder of convergence - سفارش همگراییStochastic differential equations - معادلات دیفرانسیل تصادفیweak order - نظم ضعیف
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی کامپیوتر
نرم افزارهای علوم کامپیوتر
چکیده انگلیسی
We review and compare numerical methods that simultaneously control temperature while preserving the momentum, a family of particle simulation methods commonly used for the modelling of complex fluids and polymers. The class of methods considered includes dissipative particle dynamics (DPD) as well as extended stochastic-dynamics models incorporating a generalized pairwise thermostat scheme in which stochastic forces are eliminated and the coefficient of dissipation is treated as an additional auxiliary variable subject to a feedback (kinetic energy) control mechanism. In the latter case, we consider the addition of a coupling of the auxiliary variable, as in the Nosé-Hoover-Langevin (NHL) method, with stochastic dynamics to ensure ergodicity, and find that the convergence of ensemble averages is substantially improved. To this end, splitting methods are developed and studied in terms of their thermodynamic accuracy, two-point correlation functions, and convergence. In terms of computational efficiency as measured by the ratio of thermodynamic accuracy to CPU time, we report significant advantages in simulation for the pairwise NHL method compared to popular alternative schemes (up to an 80% improvement), without degradation of convergence rate. The momentum-conserving thermostat technique described here provides a consistent hydrodynamic model in the low-friction regime, but it will also be of use in both equilibrium and nonequilibrium molecular simulation applications owing to its efficiency and simple numerical implementation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Computational Physics - Volume 280, 1 January 2015, Pages 72-95
Journal: Journal of Computational Physics - Volume 280, 1 January 2015, Pages 72-95
نویسندگان
Benedict Leimkuhler, Xiaocheng Shang,