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arXiv · 1803.06421

Uncertainties in permittivities computed from molecular dynamics simulations and temperature correction of dielectric properties of condensed polar systems

Hernán R. Sánchez·Ramiro M. Irastorza·C. Manuel Carlevaro
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Abstract

A robust, simple and fast procedure for the calculation of uncertainties in relative static dielectric permittivity ($\varepsilon_s$) computed via molecular dynamics (MD) is proposed. It arises as a direct application of well founded statistical methods for auto-correlated variables. Also, in order to deal with the lack of experimental data about $\varepsilon_s$ and relaxation times ($τ$) at different temperatures, a method for their prediction is suggested. It requires one experimental value and at least two MD simulations. In the case of relaxation times, a theoretical justification is provided.

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Hernán R. Sánchez, Ramiro M. Irastorza, C. Manuel Carlevaro. 2018-03-16. Uncertainties in permittivities computed from molecular dynamics simulations and temperature correction of dielectric properties of condensed polar systems. https://doi.org/10.1016/j.molliq.2019.01.077

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