Abstract
Molecular dynamics (MD) simulations of molten LiNO3 have been performed with the simultaneous consideration of flexibility and polarization effects in the NO3− anions. Polarization effects have been included in the simulations by using a fluctuating charge model proposed previously (M. C. C. Ribeiro, Phys. Rev. B, 2000, 61, 3297). The interplay between anion flexibility and polarization is discussed in equilibrium and dynamical properties of molten LiNO3. The environmental fluctuation which is responsible for charge fluctuations in the polarizable model is discussed in detail. It is shown that the ionic mobility is more dependent on the polarization effects than the flexibility of the anion. However, both effects add together by increasing the self-diffusion coefficients in the simultaneous flexible and polarizable model.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
