On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results

Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together with two united atom models for DMF [Chalaris M., Samios J.,...

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Main Authors: H. Dominguez, O. Pizio
Formato: Artigo
Idioma:Inglês
Publicado em: Yukhnovskii Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine 2017-12-01
Colecção:Condensed Matter Physics
Assuntos:
water models
thermodynamic properties
self-diffusion coefficient
dielectric constant
surface tension
molecular dynamics
N-dimethylformamide models
Acesso em linha:https://doi.org/10.5488/CMP.20.43602
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