Relation between Rotational and Translational Dynamic Heterogeneities in Water

@article{stanley06, abstract = {We use molecular dynamics simulations to probe the rotational dynamics of the extended simple point charge model of water for a range of temperatures down to 200 K, 6 K above the mode coupling temperature. We find that rotational dynamics is spatially heterogeneous; i.e., there are clusters of molecules that rotate significantly more than the average for a given time interval, and we study the size and the temporal behavior of these clusters. We find that the position of a rotational heterogeneity is strongly correlated with the position of a translational heterogeneity, and that the fraction of molecules belonging to both kinds of heterogeneities increases with decreasing temperature. We further find that although the two types of heterogeneities are not identical, they are related to the same physical picture.}, author = {Mazza, Marco G. and Giovambattista, Nicolas and Starr, Francis W. and Stanley, H. Eugene}, citeulike-article-id = {1412758}, doi = {10.1103/PhysRevLett.96.057803}, journal = {Physical Review Letters}, keywords = {diffusion, dyn-het, journal-club, rotation, simulation, water}, number = {5}, pages = {057803}, posted-at = {2007-11-16 17:24:54}, priority = {0}, publisher = {APS}, title = {Relation between Rotational and Translational Dynamic Heterogeneities in Water}, url = {http://dx.doi.org/10.1103/PhysRevLett.96.057803}, volume = {96}, year = {2006} }

TY - JOUR ID - stanley06 L3 - citeulike-article-id:1412758 N2 - We use molecular dynamics simulations to probe the rotational dynamics of the extended simple point charge model of water for a range of temperatures down to 200 K, 6 K above the mode coupling temperature. We find that rotational dynamics is spatially heterogeneous; i.e., there are clusters of molecules that rotate significantly more than the average for a given time interval, and we study the size and the temporal behavior of these clusters. We find that the position of a rotational heterogeneity is strongly correlated with the position of a translational heterogeneity, and that the fraction of molecules belonging to both kinds of heterogeneities increases with decreasing temperature. We further find that although the two types of heterogeneities are not identical, they are related to the same physical picture. IS - 5 JF - Physical Review Letters EP - 057803 TI - Relation between Rotational and Translational Dynamic Heterogeneities in Water PB - APS VL - 96 SP - 057803 KW - diffusion KW - dyn-het KW - journal-club KW - rotation KW - simulation KW - water AU - Mazza, Marco AU - Giovambattista, Nicolas AU - Starr, Francis AU - Stanley, H. Eugene PY - 2006/// UR - http://dx.doi.org/10.1103/PhysRevLett.96.057803 ER -