Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 112, Issue 6, Pages 1571-1575Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp710714j
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A super-Arrhenius-to-Arrhenius dynamic crossover phenomenon has been observed in the translational (x-relaxation time and in the inverse of the self-diffusion constant both experimentally and by simulations for lysozyme hydration water in the temperature range of T-L = 223 +/- 2 K. MD simulations are based on a realistic hydrated powder model, which uses the TIP4P-Ew rigid molecular model for the hydration water. The convergence of neutron scattering, nuclear magnetic resonance and molecular dynamics simulations supports the interpretation that this crossover is a result of the gradual evolution of the structure of hydration water from a high-density liquid to a low-density liquid form upon crossing of the Widom line above the possible liquid-liquid critical point of water.
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