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

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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Bibliographic Details
Main Authors: H. Dominguez, O. Pizio
Format: Article
Language:English
Published: Institute for Condensed Matter Physics 2017-12-01
Series:Condensed Matter Physics
Subjects:
water models
thermodynamic properties
self-diffusion coefficient
dielectric constant
surface tension
molecular dynamics
N-dimethylformamide models
Online Access:https://doi.org/10.5488/CMP.20.43602

Internet

https://doi.org/10.5488/CMP.20.43602

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