Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

Abstract

Self-diffusion coefficient of bulk and confined water a critical review of classical molecular simulation studies Tsimpanogiannis, Ioannis N.; Moultos, Othonas A.; Franco, Luís F.M.; Spera, Marcelle B.de M.; Erdös, Mate; Economou, Ioannis G.

On the validity of the Stokes–Einstein relation for various water force fields

“…1 bar and 298 K. Therefore, numerous MD values for the water self-diffusion coefficient are available in the literature for ambient conditions. A collection of these data along with a detailed discussion on the performance of various water force fields for predicting the self-diffusivity can be found in the recent review by Tsimpanogiannis et al [14]. While a plethora of values is available (see for example the extended lists that are presented in ref [14]), a significant amount of data are of either limited or questionable value, since the water self-diffusivities were reported without taking into account the required corrections for the system size effects (SSE) which can be achieved following the Yeh and Hummer [15] approach.…”

“…A collection of these data along with a detailed discussion on the performance of various water force fields for predicting the self-diffusivity can be found in the recent review by Tsimpanogiannis et al [14]. While a plethora of values is available (see for example the extended lists that are presented in ref [14]), a significant amount of data are of either limited or questionable value, since the water self-diffusivities were reported without taking into account the required corrections for the system size effects (SSE) which can be achieved following the Yeh and Hummer [15] approach. For example, extensive simulations in the temperature range 210-350 K have been reported by Starr et al [16] using 216 SPC/E [17] water molecules, Agarwal et al [18] used 256 SPC/E [17], TIP4P [19], TIP4P/2005 [20] and TIP5P [21] water molecules, while Kumar et al [22] used 512 TIP5P [21] water molecules.…”

“…For example, extensive simulations in the temperature range 210-350 K have been reported by Starr et al [16] using 216 SPC/E [17] water molecules, Agarwal et al [18] used 256 SPC/E [17], TIP4P [19], TIP4P/2005 [20] and TIP5P [21] water molecules, while Kumar et al [22] used 512 TIP5P [21] water molecules. In all these cases, the correction that should be applied to the reported self-diffusivity values is often in the range of 5-20% [14,23,24]. As discussed in Tsimpanogiannis et al [14], it is important that the selfdiffusion coefficient values are either corrected to account for SSE (e.g.…”

“…In all these cases, the correction that should be applied to the reported self-diffusivity values is often in the range of 5-20% [14,23,24]. As discussed in Tsimpanogiannis et al [14], it is important that the selfdiffusion coefficient values are either corrected to account for SSE (e.g. using the Yeh and Hummer [15] approach) or big systems ( > 1,000 water molecules) should be used in the MD simulations.…”

“…using the Yeh and Hummer [15] approach) or big systems ( > 1,000 water molecules) should be used in the MD simulations. Such systems have been identified to be adequately large and the calculated self-diffusivities are close to those of an infinite system [14]. In the current study, we use self-diffusion coefficients of water computed from MD simulations that are either:…”