A study of the hydrogen bonds effect on the water density and the liquid-liquid transition

作     者：Francesco Mallamace Carmelo Corsaro Enza Fazio Sow-Hsin Chen Domenico Mallamace 

作者机构：Department of Nuclear Science and EngineeringMassachusetts Institute of TechnologyCambridge MA 02139USA Center for Polymer Studies and Department of PhysicsBoston UniversityBoston MA 02215USA Dipartimento di Scienze Matematiche e InformaticheScienze Fisiche e Scienze della Terra(MIFT)Universita di MessinaMessina 98166Italy 

出 版 物：《Science China(Physics,Mechanics & Astronomy)》 (中国科学：物理学、力学、天文学（英文版）)

年 卷 期：2019年第62卷第10期

页      面：24-32页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：supported by the U.S.Department of Energy(Grant No.DE-FG02-90ER45429) 

主　　题：water hydrogen bond density critical supercooled phase 

摘      要：We study the hydrogen bonds effect on the water density as a function of temperature and pressure from the supercritical region to the metastable supercooled and amorphous phases. We identify two important thermodynamic thresholds, that is P~*■2 kbar and T~*■315 K, that separate two different water behaviors in terms of hydrogen bonding capability. For T T~* and P P~* the formation and stability of hydrogen bonded local structures are enhanced. The additional analyses of the proton NMR chemical shift and of the relaxation time confirm this evidence and highlight the structure breaking effects of the pressure. The investigation of both structural and dynamical quantities allow us to draw a complete picture of the water properties in terms of the temperaturepressure dependence of hydrogen bonding.