Tetrahedral structure of supercooled water at ambient pressure and its influence on dynamic relaxation: Comparative study of water models

2021 ◽  
Vol 341 ◽  
pp. 117269
Author(s):  
Yu-Wei Kuo ◽  
Ping-Han Tang ◽  
Hao Wang ◽  
Ten-Ming Wu ◽  
Shinji Saito
Keyword(s):  
Comparative Study ◽  
Ambient Pressure ◽  
Supercooled Water ◽  
Dynamic Relaxation ◽  
Tetrahedral Structure ◽  
Water Models

scholarly journals Origin of the emergent fragile-to-strong transition in supercooled water

2018 ◽  
Vol 115 (38) ◽  
pp. 9444-9449 ◽  
Author(s):  
Rui Shi ◽  
John Russo ◽  
Hajime Tanaka
Keyword(s):  
Experimental Data ◽  
Glass Transition ◽  
Supercooled Water ◽  
Arrhenius Law ◽  
Widom Line ◽  
Slowing Down ◽  
Strong Transition ◽  
Dynamical Properties ◽  
Water Models ◽  
Insight Into

Liquids can be broadly classified into two categories, fragile and strong ones, depending on how their dynamical properties change with temperature. The dynamics of a strong liquid obey the Arrhenius law, whereas the fragile one displays a super-Arrhenius law, with a much steeper slowing down upon cooling. Recently, however, it was discovered that many materials such as water, oxides, and metals do not obey this simple classification, apparently exhibiting a fragile-to-strong transition far above Tg. Such a transition is particularly well known for water, and it is now regarded as one of water’s most important anomalies. This phenomenon has been attributed to either an unusual glass transition behavior or the crossing of a Widom line emanating from a liquid–liquid critical point. Here by computer simulations of two popular water models and through analyses of experimental data, we show that the emergent fragile-to-strong transition is actually a crossover between two Arrhenius regimes with different activation energies, which can be naturally explained by a two-state description of the dynamics. Our finding provides insight into the fragile-to-strong transition observed in a wide class of materials.

CO oxidation activity of Pt, Zn and ZnPt nanocatalysts: a comparative study by in situ near-ambient pressure X-ray photoelectron spectroscopy

Nanoscale ◽  
2018 ◽  
Vol 10 (14) ◽  
pp. 6566-6580 ◽  
Author(s):  
Ahmed Naitabdi ◽  
Anthony Boucly ◽  
François Rochet ◽  
Robert Fagiewicz ◽  
Giorgia Olivieri ◽  
...  
Keyword(s):  
Comparative Study ◽  
Co Oxidation ◽  
Chemical Reactions ◽  
Photoelectron Spectroscopy ◽  
Ambient Pressure ◽  
Oxidation Activity ◽  
X Ray

NAP-XPS allows the monitoring of chemical reactions on nanocatalysts.

A COMPARATIVE STUDY OF EMPIRICAL POTENTIAL ENERGY FUNCTIONS: APPLICATIONS TO SILICON MICROCLUSTERS

2004 ◽  
Vol 15 (03) ◽  
pp. 403-408 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
KUNIO TAKAHASHI
Keyword(s):  
Potential Energy ◽  
Comparative Study ◽  
Linear Structure ◽  
Potential Functions ◽  
Energy Functions ◽  
Tetrahedral Structure ◽  
Potential Energy Functions ◽  
Empirical Potential ◽  
Triangular Structure

A comparative study has been performed for silicon microclusters, Si 3 and Si 4, considering fifteen different empirical potential energy functions. It has been found that only two of the empirical potential energy functions give linear structure more stable for Si 3, the remaining potential functions give triangular structure as more stable. In the case of Si 4 microclusters eight potential functions give open tetrahedral structure as more stable, two functions give perfect tetrahedral as more stable, three functions give square structure as more stable, and two functions give linear structure as more stable.

A Comparative Study of Water Clusters by Classical and Polarizable Water Models

2007 ◽  
Vol 23 (10) ◽  
pp. 1565-1571
Author(s):  
ZHANG Qiang ◽  
◽  
◽  
YANG Zhong-Zhi
Keyword(s):  
Comparative Study ◽  
Water Clusters ◽  
Water Models

Fragile to strong crossover and Widom line in supercooled water: A comparative study

2017 ◽  
Vol 13 (1) ◽  
Author(s):  
Margherita De Marzio ◽  
Gaia Camisasca ◽  
Mauro Rovere ◽  
Paola Gallo
Keyword(s):  
Comparative Study ◽  
Supercooled Water ◽  
Widom Line
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