Abstract

Temporal system-mass-density fluctuation analysis was performed on liquid⿿water molecular-dynamics simulations at ambient pressure and 200 and 300K, in three increasingly-large systems. A prominent mode in system-density fluctuations was observed at molecular-librational frequencies of ⿼600⿿800cm⿿1 (with pronounced temperature dependence). This mode displayed marked system-size dependence, disappearing for larger systems. Persistent system-density fluctuations were clearly evident at 10⿿11cm⿿1 for all systems and temperatures, with lower-amplitude ⿿overtones⿿ evident only in larger systems. It is conjectured that this reflects ⿼3ps timescales observed in earlier studies for dissipation of local-density fluctuations in liquid water in this 200⿿300K temperature range.

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