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Physics > Chemical Physics

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

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 ($\tau$) 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.
Comments: 10 pages, 5 figures and 2 tables
Subjects: Chemical Physics (physics.chem-ph)
Cite as: arXiv:1803.06421 [physics.chem-ph]
  (or arXiv:1803.06421v1 [physics.chem-ph] for this version)

Submission history

From: Manuel Carlevaro [view email]
[v1] Fri, 16 Mar 2018 22:49:21 GMT (91kb,D)