کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6929412 | 867649 | 2016 | 20 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics
ترجمه فارسی عنوان
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی کامپیوتر
نرم افزارهای علوم کامپیوتر
چکیده انگلیسی
We examine the formulation and numerical treatment of dissipative particle dynamics (DPD) and momentum-conserving molecular dynamics. We show that it is possible to improve both the accuracy and the stability of DPD by employing a pairwise adaptive Langevin thermostat that precisely matches the dynamical characteristics of DPD simulations (e.g., autocorrelation functions) while automatically correcting thermodynamic averages using a negative feedback loop. In the low friction regime, it is possible to replace DPD by a simpler momentum-conserving variant of the Nosé-Hoover-Langevin method based on thermostatting only pairwise interactions; we show that this method has an extra order of accuracy for an important class of observables (a superconvergence result), while also allowing larger timesteps than alternatives. All the methods mentioned in the article are easily implemented. Numerical experiments are performed in both equilibrium and nonequilibrium settings; using Lees-Edwards boundary conditions to induce shear flow.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Computational Physics - Volume 324, 1 November 2016, Pages 174-193
Journal: Journal of Computational Physics - Volume 324, 1 November 2016, Pages 174-193
نویسندگان
Benedict Leimkuhler, Xiaocheng Shang,