کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1886161 1533527 2014 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Assessment of hydrogen bonding effect on ionization of water from ambient to supercritical region-MD simulation approach
ترجمه فارسی عنوان
بررسی اثر پیوند هیدروژنی بر روی یونیزاسیون آب از محدوده محیطی تا رویکرد شبیه سازی منطقه فوق بحرانی
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم تشعشع
چکیده انگلیسی
We present a novel, molecular dynamics (MD) simulation based, strategy to analyze how the degree of hydrogen bonding may influence the ionization and dissociation of water upon heating from ambient to supercritical temperatures. Calculations show a negligible change in the ionization energy up to 200 °C. At higher temperatures the ionization energy increases due to the decreasing degree of hydrogen bonding. The influence of density (pressure) is pronounced in the supercritical region. The ionization is more energy consuming in the less dense fluid. We also show that high temperature and low density may promote dissociation of the electronically excited water molecules. Implications on the initial radiation chemical yields of the hydrated electron, hydrogen atom and hydroxyl radical are discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Radiation Physics and Chemistry - Volume 97, April 2014, Pages 113-117
نویسندگان
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