Abstract
In molecular dynamics simulations weak coupling to an external bath can be easily accomplished and provides a means to impose gradients on the system with a minimal local disturbance. The system response can be measured, either dynamically or in a steady state, and transport properties can be derived from this response. The theory connecting microscopic response with transport properties is outlined for the cases of thermal conductivity, viscosity and diffusion.
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References
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© 1991 Springer Science+Business Media Dordrecht
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Berendsen, H.J.C. (1991). Transport Properties Computed by Linear Response through Weak Coupling to a Bath. In: Meyer, M., Pontikis, V. (eds) Computer Simulation in Materials Science. NATO ASI Series, vol 205. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-3546-7_7
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DOI: https://doi.org/10.1007/978-94-011-3546-7_7
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-5570-3
Online ISBN: 978-94-011-3546-7
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