کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10349980 863752 2005 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies
چکیده انگلیسی
Computer simulations of liquid phases require an initial configuration from which to begin. The preparation of such an initial configuration or 'snapshot' often involves the melting of a solid phase. This melting is usually undertaken by heating the system at low pressure, followed by a lengthy re-compression and cooling once the melt has formed. This note looks at a novel technique to produce a liquid phase from a perfect crystal using a standard Monte Carlo simulation code.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 170, Issue 2, 1 August 2005, Pages 137-143
نویسندگان
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