Thermodynamic forward modeling of retrogressive hydration reactions induced by geofluid infiltration
نویسندگان
چکیده
منابع مشابه
Thermodynamic forward modeling of retrogressive hydration reactions induced by geofluid infiltration
We have developed a new methodology for forward analysis of retrogressive hydration (rehydration) reactions by an improved thermodynamic forward modeling technique based on a differential thermodynamic approach (Gibbs’ method). Based on natural observations and theoretical considerations, the progress of a rehydration reaction is modeled by incorporating a change in the effective bulk compositi...
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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...
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modeling of the hydration shell of adenine
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...
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ژورنال
عنوان ژورنال: Earth, Planets and Space
سال: 2017
ISSN: 1880-5981
DOI: 10.1186/s40623-017-0607-5