کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
518416 867587 2014 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Development of EEM based silicon–water and silica–water wall potentials for non-reactive molecular dynamics simulations
ترجمه فارسی عنوان
توسعه ایزومتریک سیلیکون آب و سیلیکا پتانسیل دیواره آب برای شبیه سازی دینامیک مولکولی غیر واکنشی
موضوعات مرتبط
مهندسی و علوم پایه مهندسی کامپیوتر نرم افزارهای علوم کامپیوتر
چکیده انگلیسی

Molecular dynamics simulations of heat transfer in gases are computationally expensive when the wall molecules are explicitly modeled. To save computational time, an implicit boundary function is often used. Steele's potential has been used in studies of fluid–solid interface for a long time. In this work, the conceptual idea of Steele's potential was extended in order to simulate water–silicon and water–silica interfaces. A new wall potential model is developed by using the electronegativity-equalization method (EEM), a ReaxFF empirical force field and a non-reactive molecular dynamics package PumMa. Contact angle simulations were performed in order to validate the wall potential model. Contact angle simulations with the resulting tabulated wall potentials gave a silicon–water contact angle of 129°, a quartz–water contact angle of 0°, and a cristobalite–water contact angle of 40°, which are in reasonable agreement with experimental values.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Computational Physics - Volume 268, 1 July 2014, Pages 51–62
نویسندگان
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