Investigation of ions hydration using molecular modeling
نویسندگان
چکیده
منابع مشابه
investigation of thermal comfort properties of woven sport fabric using blend of estabragh fibers
امروزه لباس در نظر ورزشکاران و کسانی که برای اوقات فراغت خود و یا برای رسیدن به اندامی متعادل، ورزش می کنند؛ بسیار با اهمیت است. احساس مطلوب از لباس در زمره خصوصیات راحتی پوشش می باشد. خصوصیات انتقال رطوبت لباس، در ارزیابی راحتی حسی و حرارتی منسوجات تولید شده از آن ها بسیار مهم است. هدف از این تحقیق، معرفی پارچه جدید است که متشکل از الیاف استبرق با خواص منحصر به فرد می باشد. استبرق لیف طبیعی تو...
Hydration of alkali ions from first principles molecular dynamics revisited.
Structural and dynamical properties of the hydration of Li(+), Na(+), and K(+) in liquid water at ambient conditions were studied by first principles molecular dynamics. Our simulations successfully captured the different hydration behavior shown by the three alkali ions as observed in experiments. The present analyses of the dependence of the self-diffusion coefficient and rotational correlati...
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We present a theoretical/computational framework for accurate calculation of hydration free energies of ionized molecular species. The method is based on a molecular theory, 3D-RISM, combined with a recently developed pressure correction (PC+). The 3D-RISM/PC+ model can provide ∼3 kcal/mol hydration free energy accuracy for a large variety of ionic compounds, provided that the Galvani potential...
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The molecular geometry of complex of adenine with 8 water molecules was calculated with Hartree-Fock (HF). The standard 6-31G(d) basis set has been employed. The existence of C-H…O Hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. We optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...
متن کاملOn the hydration of ions
This report will concentrate on ions which are produced in nuclear power reactors and/or which are of special interest because of their small radius and/or their high charges, leading to hydrolysis. Mainly the results of Molecular Dynamics simulations will be discussed as they are able to provide a comprehensive and consistent description of the structural and dynamical properties of the water ...
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ژورنال
عنوان ژورنال: Journal of Molecular Liquids
سال: 2019
ISSN: 0167-7322
DOI: 10.1016/j.molliq.2019.111394