کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
203537 460661 2013 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular dynamics simulations of the condensation coefficient of water
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Molecular dynamics simulations of the condensation coefficient of water
چکیده انگلیسی

Experiments have found the condensation coefficient for water condensing onto pure water to be between 1 and 0.01. This wide variation persists even in the more recent experiments in which values of about 1, 0.77 ± 0.06, and 0.2 ± 0.1 have been reported. However, current molecular dynamics simulations of water consistently result in a condensation coefficient of about 1. These water models may overestimate the condensation coefficient by assigning condensed phase parameters to the bulk, surface, and gas phase water molecules in the simulations. We varied the dipole moment and the Lennard-Jones parameters for a gas phase water molecule in a condensation simulation using the SPC/E model. With modest changes to the dipole moment and the Lennard-Jones parameters, we have obtained a value of 0.77. However, we have concluded that to obtain a simulation condensation coefficient of 0.2, unrealistic parameters must be assigned to the water molecules.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 349, 15 July 2013, Pages 83–86
نویسندگان
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