کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6594667 1423728 2018 41 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
On the stochastic modelling of surface reactions through reflected chemical Langevin equations
ترجمه فارسی عنوان
در مدل سازی تصادفی واکنش های سطحی از طریق معادلات لانگوینین شیمیایی منعکس شده است
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
چکیده انگلیسی
Modelling of small-scale heterogeneous catalytic systems with master equations captures the impact of molecular noise, but can be computationally expensive. On the other hand, the chemical Fokker-Planck approximation offers an excellent alternative from an efficiency perspective. The Langevin equation can generate stochastic realisations of the Fokker-Planck equation; yet, these realisations may violate the conditions 0 ≤ θ ≤ 1 (where θ is surface coverage). In this work, we adopt Skorokhod's formulations to impose reflective boundaries that remedy this issue. We demonstrate the approach on a simple system involving a single species and describing adsorption, desorption, reaction and diffusion processes on a lattice. We compare different numerical schemes for the solution of the resulting reflected Langevin equation and calculate rates of convergence. Our benchmarks should guide the choice of appropriate numerical methods for the accurate and efficient simulation of chemical systems in the catalysis field.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computers & Chemical Engineering - Volume 117, 2 September 2018, Pages 145-158
نویسندگان
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