Influence of High Pressure on the Local Order and Dynamical Properties of the Selected Azole Antifungals

2020 ◽  
Vol 124 (52) ◽  
pp. 11949-11961
Author(s):  
Dawid Heczko ◽  
Karolina Jurkiewicz ◽  
Joanna Grelska ◽  
Kamil Kamiński ◽  
Marian Paluch ◽  
...  
Keyword(s):  
High Pressure ◽  
Local Order ◽  
Azole Antifungals ◽  
Dynamical Properties

Discriminating High-Pressure Water Phases Using Rare-Event Determined Ionic Dynamical Properties

2020 ◽  
Vol 37 (4) ◽  
pp. 043101 ◽  
Author(s):  
Lin Zhuang ◽  
Qijun Ye ◽  
Ding Pan ◽  
Xin-Zheng Li
Keyword(s):  
High Pressure ◽  
Rare Event ◽  
Pressure Water ◽  
Dynamical Properties

Structural, electronic, and dynamical properties of methane under high pressure

2011 ◽  
Vol 134 (6) ◽  
pp. 064515 ◽  
Author(s):  
He Lin ◽  
Yan-ling Li ◽  
Z. Zeng ◽  
Xiao-jia Chen ◽  
H. Q. Lin
Keyword(s):  
High Pressure ◽  
Dynamical Properties

scholarly journals Crystal structures and dynamical properties of dense CO2

2016 ◽  
Vol 113 (40) ◽  
pp. 11110-11115 ◽  
Author(s):  
Xue Yong ◽  
Hanyu Liu ◽  
Min Wu ◽  
Yansun Yao ◽  
John S. Tse ◽  
...  
Keyword(s):  
High Pressure ◽  
High Pressures ◽  
Theoretical Calculations ◽  
Ambient Pressure ◽  
Md Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Structural Polymorphism ◽  
Stability Structure ◽  
Dynamical Properties ◽  
The Stability

Structural polymorphism in dense carbon dioxide (CO2) has attracted significant attention in high-pressure physics and chemistry for the past two decades. Here, we have performed high-pressure experiments and first-principles theoretical calculations to investigate the stability, structure, and dynamical properties of dense CO2. We found evidence that CO2-V with the 4-coordinated extended structure can be quenched to ambient pressure below 200 K—the melting temperature of CO2-I. CO2-V is a fully coordinated structure formed from a molecular solid at high pressure and recovered at ambient pressure. Apart from confirming the metastability of CO2-V (I-42d) at ambient pressure at low temperature, results of ab initio molecular dynamics and metadynamics (MD) simulations provided insights into the transformation processes and structural relationship from the molecular to the extended phases. In addition, the simulation also predicted a phase V′(Pna21) in the stability region of CO2-V with a diffraction pattern similar to that previously assigned to the CO2-V (P212121) structure. Both CO2-V and -V′ are predicted to be recoverable and hard with a Vicker hardness of ∼20 GPa. Significantly, MD simulations found that the CO2 in phase IV exhibits large-amplitude bending motions at finite temperatures and high pressures. This finding helps to explain the discrepancy between earlier predicted static structures and experiments. MD simulations clearly indicate temperature effects are critical to understanding the high-pressure behaviors of dense CO2 structures—highlighting the significance of chemical kinetics associated with the transformations.

Local order of the high-pressure metallic phase of liquid selenium: a diffraction study

1999 ◽  
Vol 11 (50) ◽  
pp. 10243-10249 ◽  
Author(s):  
J Y Raty ◽  
J P Gaspard ◽  
T Le Bihan ◽  
M Mezouar ◽  
M Bionducci
Keyword(s):  
High Pressure ◽  
Diffraction Study ◽  
Metallic Phase ◽  
Local Order

Dynamical properties of high pressure quenched F.C.C. AlSi solid solutions

1988 ◽  
Vol 145 ◽  
pp. 223-231
Author(s):  
J. Chevrier ◽  
J.B. Suck ◽  
J.C. Lasjaunias ◽  
F. Zougmore ◽  
J.J. Capponi
Keyword(s):  
High Pressure ◽  
Solid Solutions ◽  
Dynamical Properties

scholarly journals First principles investigations of the structural stability and thermal dynamical properties of metal Ba under high pressure

2012 ◽  
Vol 61 (14) ◽  
pp. 146301
Author(s):  
Zhou Da-Wei ◽  
Lu Cheng ◽  
Li Gen-Quan ◽  
Song Jin-Fan ◽  
Song Yu-Ling ◽  
...  
Keyword(s):  
High Pressure ◽  
Structural Stability ◽  
First Principles ◽  
Dynamical Properties

Structural and dynamical properties of solid ammonia borane under high pressure

2011 ◽  
Vol 134 (2) ◽  
pp. 024517 ◽  
Author(s):  
Liancheng Wang ◽  
Kuo Bao ◽  
Xing Meng ◽  
Xiaoli Wang ◽  
Tingting Jiang ◽  
...  
Keyword(s):  
High Pressure ◽  
Ammonia Borane ◽  
Dynamical Properties ◽  
Solid Ammonia
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