کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5413522 1506630 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Chemical equilibrium of formaldehyde and methanediol in hot water: Free-energy analysis of the solvent effect
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Chemical equilibrium of formaldehyde and methanediol in hot water: Free-energy analysis of the solvent effect
چکیده انگلیسی
The chemical equilibrium between formaldehyde (HCHO) and its hydrated form, methanediol (CH2(OH)2), is computationally investigated in solvent water. Using the method of energy representation, the solvation free energy of methanediol is evaluated as a function of (solvent) density and temperature, and the solvent effect is discussed over a wide range of thermodynamic conditions. It is shown, in agreement with the previously reported tendency, that the solvation free energy of methanediol depends strongly on the temperature and is not monotonic against the density variation at a fixed supercritical temperature. In the hydration reaction of formaldehyde, the solvent water favors methanediol more at a lower temperature. The formation of methanediol is unfavored in the absence of solvent, and formaldehyde in hot water above ∼ 200 °C is predominantly present in the unhydrated form.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 134, Issues 1–3, 15 May 2007, Pages 58-63
نویسندگان
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