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Accurate calculation of the dielectric constant of water from simulations of a microscopic droplet in vacuum

✍ Scribed by Thomas Simonson

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 400 KB
Volume: 250
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00058-9

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✦ Synopsis

We present a successful calculation of the static dielectric constant of water based on simulations of microscopic droplets in vacuum. A 1.5 ns simulation of a 24 ~ radius sphere of TIP3P water gives ~ -82 + 5 at 292 K; a 2 ns simulation of a 14 sphere gives • ffi 82 + 5 at 294 K. Inclusion of all electrostatic interactions in the droplet was critical to success. Polar fluctuations in the inner half of the droplet are bulk-like, due to efficient screening by the outer half, despite the surrounding vacuum. This suggests that droplet simulations of more complex systems, such as proteins in water droplets, can successfully account for solvent screening of charges near the center of the simt ~ion sphere.

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