Structure of the First and Second Neighbor Shells of Water: Quantitative Relation with Translational and Orientational Order

Simple item page
dc.creatorYan, Zhenyu
dc.creatorBuldyrev, Sergey V.
dc.creatorKumar, Pradeep
dc.creatorGiovambattista, Nicolas
dc.creatorDebenedetti, Pablo G.
dc.creatorStanley, H. Eugene
dc.date2007-04-19
dc.date.accessioned2026-07-07T08:48:27Z
dc.date.available2026-07-07T08:48:27Z
dc.descriptionWe perform molecular dynamics simulation of water using the TIP5P model to quantify structural order in both the first shell (defined by four nearest neighbors)and second shell (defined by twelve next-nearest neighbors) of a central water molecule. We find the anomalous decrease of orientational order upon compression occurs in both shells, but the anomalous decrease of translational order upon compression occurs {\it mainly in the second shell}. The decreases of translational and orientational orders upon compression ("structural anomaly") are thus correlated only in the second shell. Our findings quantitatively confirm the qualitative idea that the thermodynamic, dynamic and structural anomalies of water are related to changes in the second shell upon compression.
dc.description12 pages, 5 figures
dc.identifierhttps://arxiv.org/abs/0704.2632
dc.identifierhttp://arxiv.org/abs/0704.2632
dc.identifierPhys. Rev. E 76, 051201 (2007)
dc.identifierdoi:10.1103/PhysRevE.76.051201
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/143951
dc.subjectSoft Condensed Matter
dc.subjectStatistical Mechanics
dc.titleStructure of the First and Second Neighbor Shells of Water: Quantitative Relation with Translational and Orientational Order
dc.typetext

Files

Collections

arXiv