A New Five-Site Pair Potential for Formic Acid in Liquid Simulations
نویسندگان
چکیده
منابع مشابه
New theoretical insight into the interactions and properties of formic acid: development of a quantum-based pair potential for formic acid.
We performed ab initio quantum-chemical studies for the development of intra- and intermolecular interaction potentials for formic acid for use in molecular-dynamics simulations of formic acid molecular crystal. The formic acid structures considered in the ab initio studies include both the cis and trans monomers which are the conformers that have been postulated as part of chains constituting ...
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Deprotonation of organic acids at aqueous surfaces has important implications in atmospheric chemistry and other disciplines, yet it is not well-characterized or understood. This article explores the interactions of formic acid (FA), including ionization, in collisions at the air-water interface. Ab initio molecular dynamics simulations with dispersion-corrected density functional theory were u...
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هدف اصلی از این تحقیق به دست آوردن و مقایسه حق بیمه باورمندی در مدل های شمارشی گزارش نشده برای داده های طولی می باشد. در این تحقیق حق بیمه های پبش گویی بر اساس توابع ضرر مربع خطا و نمایی محاسبه شده و با هم مقایسه می شود. تمایل به گرفتن پاداش و جایزه یکی از دلایل مهم برای گزارش ندادن تصادفات می باشد و افراد برای استفاده از تخفیف اغلب از گزارش تصادفات با هزینه پائین خودداری می کنند، در این تحقیق ...
15 صفحه اولSeparation of Formic Acid from Aqueous Solutions by Liquid Extraction Technique at Different Temperatures
In this study, the separation of formic acid from aqueous solutions was investigated. Liquid-liquid equilibrium (LLE) data including tie-lines was reported for water + formic acid + 2-methylpropyl ethanoate ternary mixture at (293.15 to 323.15) K and atmospheric pressure. The system shows type-I phase behavior based on Treybal’s classification because only one partially miscible binary mixture ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 1999
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp990716k