scholarly journals Pressure-induced amorphization and existence of molecular and polymeric amorphous forms in dense SO2

2020 ◽  
Vol 117 (16) ◽  
pp. 8736-8742
Author(s):  
Huichao Zhang ◽  
Ondrej Tóth ◽  
Xiao-Di Liu ◽  
Roberto Bini ◽  
Eugene Gregoryanz ◽  
...  
Keyword(s):  
Ab Initio Molecular Dynamics ◽  
X Ray Diffraction ◽  
Multiple Bonds ◽  
Local Structures ◽  
Polymeric Chains ◽  
Diamond Anvil ◽  
Amorphous Forms ◽  
Simple Molecules ◽  
Dynamics Simulations ◽  
Reversible Structural Transformation

We report here the pressure-induced amorphization and reversible structural transformation between two amorphous forms of SO2: molecular amorphous and polymeric amorphous, with the transition found at 26 GPa over a broad temperature regime, 77 K to 300 K. The transformation was observed by both Raman spectroscopy and X-ray diffraction in a diamond anvil cell. The results were corroborated by ab initio molecular dynamics simulations, where both forward and reverse transitions were detected, opening a window to detailed analysis of the respective local structures. The high-pressure polymeric amorphous form was found to consist mainly of disordered polymeric chains made of three-coordinated sulfur atoms connected via oxygen atoms, with few residual intact molecules. This study provides an example of polyamorphism in a system consisting of simple molecules with multiple bonds.

scholarly journals Fate of MgSiO3 melts at core–mantle boundary conditions

2015 ◽  
Vol 112 (46) ◽  
pp. 14186-14190 ◽  
Author(s):  
Sylvain Petitgirard ◽  
Wim J. Malfait ◽  
Ryosuke Sinmyo ◽  
Ilya Kupenko ◽  
Louis Hennet ◽  
...  
Keyword(s):  
Amorphous Materials ◽  
High Pressures ◽  
Ab Initio Molecular Dynamics ◽  
Density Contrast ◽  
Mantle Boundary ◽  
Core Mantle Boundary ◽  
Liquid Silicate ◽  
Diamond Anvil ◽  
Pressure Regime ◽  
Dynamics Simulations

One key for understanding the stratification in the deep mantle lies in the determination of the density and structure of matter at high pressures, as well as the density contrast between solid and liquid silicate phases. Indeed, the density contrast is the main control on the entrainment or settlement of matter and is of fundamental importance for understanding the past and present dynamic behavior of the deepest part of the Earth’s mantle. Here, we adapted the X-ray absorption method to the small dimensions of the diamond anvil cell, enabling density measurements of amorphous materials to unprecedented conditions of pressure. Our density data for MgSiO3 glass up to 127 GPa are considerably higher than those previously derived from Brillouin spectroscopy but validate recent ab initio molecular dynamics simulations. A fourth-order Birch–Murnaghan equation of state reproduces our experimental data over the entire pressure regime of the mantle. At the core–mantle boundary (CMB) pressure, the density of MgSiO3 glass is 5.48 ± 0.18 g/cm3, which is only 1.6% lower than that of MgSiO3 bridgmanite at 5.57 g/cm3, i.e., they are the same within the uncertainty. Taking into account the partitioning of iron into the melt, we conclude that melts are denser than the surrounding solid phases in the lowermost mantle and that melts will be trapped above the CMB.

scholarly journals Synthesis and Compressibility of Novel Nickel Carbide at Pressures of Earth’s Outer Core

Minerals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 516
Author(s):  
Timofey Fedotenko ◽  
Saiana Khandarkhaeva ◽  
Leonid Dubrovinsky ◽  
Konstantin Glazyrin ◽  
Pavel Sedmak ◽  
...  
Keyword(s):  
Equation Of State ◽  
Outer Core ◽  
Direct Reaction ◽  
Volume Data ◽  
X Ray Diffraction ◽  
Nickel Carbide ◽  
Diamond Anvils ◽  
Group A ◽  
Diamond Anvil ◽  
Murnaghan Equation

We report the high-pressure synthesis and the equation of state (EOS) of a novel nickel carbide (Ni3C). It was synthesized in a diamond anvil cell at 184(5) GPa through a direct reaction of a nickel powder with carbon from the diamond anvils upon heating at 3500 (200) K. Ni3C has the cementite-type structure (Pnma space group, a = 4.519(2) Å, b = 5.801(2) Å, c = 4.009(3) Å), which was solved and refined based on in-situ synchrotron single-crystal X-ray diffraction. The pressure-volume data of Ni3C was obtained on decompression at room temperature and fitted to the 3rd order Burch-Murnaghan equation of state with the following parameters: V0 = 147.7(8) Å3, K0 = 157(10) GPa, and K0' = 7.8(6). Our results contribute to the understanding of the phase composition and properties of Earth’s outer core.

scholarly journals Bulk modulus of H2O across the ice VII–ice X transition measured by time-resolved x-ray diffraction in dynamic diamond anvil cell experiments

2021 ◽  
Vol 103 (6) ◽  
Author(s):  
A. S. J. Méndez ◽  
F. Trybel ◽  
R. J. Husband ◽  
G. Steinle-Neumann ◽  
H.-P. Liermann ◽  
...  
Keyword(s):  
Bulk Modulus ◽  
Diamond Anvil Cell ◽  
X Ray Diffraction ◽  
Time Resolved ◽  
X Ray ◽  
Diamond Anvil

scholarly journals Proton Transport Mechanism and Pathways in the Superprotonic Phase of M3H(AO4)2 Solid Acids from Ab Initio Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Boris Merinov ◽  
Sergey Morozov
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Proton Transport ◽  
Transport Mechanism ◽  
Solid Acids ◽  
Ab Initio Molecular Dynamics ◽  
Theoretical Studies ◽  
Dynamics Simulations ◽  
Experimental And Theoretical Studies ◽  
Superprotonic Phase

The proton transport mechanism in superprotonic phases of solid acids is a subject of experimental and theoretical studies for a number of years. Despite this, details of the mechanism still...

scholarly journals Diethylstilbestrol Modifies the Structure of Model Membranes and Is Localized Close to the First Carbons of the Fatty Acyl Chains

Biomolecules ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 220
Author(s):  
Alessio Ausili ◽  
Inés Rodríguez-González ◽  
Alejandro Torrecillas ◽  
José A. Teruel ◽  
Juan C. Gómez-Fernández
Keyword(s):  
Membrane Surface ◽  
Water Layer ◽  
Fatty Acyl ◽  
31P Nmr Spectroscopy ◽  
Relaxation Rates ◽  
X Ray Diffraction ◽  
Scanning Calorimetry ◽  
X Ray ◽  
Acyl Chains ◽  
Dynamics Simulations

The synthetic estrogen diethylstilbestrol (DES) is used to treat metastatic carcinomas and prostate cancer. We studied its interaction with membranes and its localization to understand its mechanism of action and side-effects. We used differential scanning calorimetry (DSC) showing that DES fluidized the membrane and has poor solubility in DMPC (1,2-dimyristoyl-sn-glycero-3-phosphocholine) in the fluid state. Using small-angle X-ray diffraction (SAXD), it was observed that DES increased the thickness of the water layer between phospholipid membranes, indicating effects on the membrane surface. DSC, X-ray diffraction, and 31P-NMR spectroscopy were used to study the effect of DES on the Lα-to-HII phase transition, and it was observed that negative curvature of the membrane is promoted by DES, and this effect may be significant to understand its action on membrane enzymes. Using the 1H-NOESY-NMR-MAS technique, cross-relaxation rates for different protons of DES with POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine) protons were calculated, suggesting that the most likely location of DES in the membrane is with the main axis parallel to the surface and close to the first carbons of the fatty acyl chains of POPC. Molecular dynamics simulations were in close agreements with the experimental results regarding the location of DES in phospholipids bilayers.

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