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Can I read Estimates of Electrical Conductivity from Molecular Dynamics Simulations: How to Invest the Computational Effort on EtoBox?
Estimates of Electrical Conductivity from Molecular Dynamics Simulations: How to Invest the Computational Effort by Piotr Kubisiak; Andrzej Eilmes is a Chemistry article available to read on EtoBox.
What is Estimates of Electrical Conductivity from Molecular Dynamics Simulations: How to Invest the Computational Effort about?
Although the electrical conductivity of an electrolyte can be estimated from the molecular dynamics trajectory, it is often a challenging task because of the need to obtain a substantial amount of data to ensure sufficient averaging. Here, we present an analysis on the convergence of results with the number of simulated trajectories. A series of molecular dynamics simulations have been performed for a model electrolyte (NaCl in water) and the Einstein relation has been used to calculate the electrical conductivity. The standard deviation of the conductivity estimates is relatively large compared to the mean value, and it has been shown that the off-diagonal contributions to the collective displacement of ions are responsible for large deviations between systems. It has been found that about 40 independent MD simulations may be required to reduce the errors. A procedure to improve the final estimate of the conductivity has been proposed.
Who reads Estimates of Electrical Conductivity from Molecular Dynamics Simulations: How to Invest the Computational Effort?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Piotr Kubisiak; Andrzej Eilmes
- Publisher
- American Chemical Society; American Chemical Society (ACS); Williams & Wilkins Co. (ISSN 0022-3654)
- Published
- 2020
- Language
- EN
- Field
- Chemistry (Physical Sciences)