Concentration-dependent structure of mixed (NH4)2SO4 and K2SO4 aqueous solutions using the X-ray diffraction, Raman spectroscopy and molecular dynamics simulations

2021 ◽  
pp. 103292
Author(s):  
Hanyu Zhu ◽  
Xinming Zhuang ◽  
Xianze Meng ◽  
Meiling Wang ◽  
Xuyang Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dynamics Simulations

scholarly journals Probing the thermal stability and the decomposition mechanism of a magnesium–fullerene polymer via X-ray Raman spectroscopy, X-ray diffraction and molecular dynamics simulations

2016 ◽  
Vol 18 (7) ◽  
pp. 5366-5371 ◽  
Author(s):  
Matteo Aramini ◽  
Johannes Niskanen ◽  
Chiara Cavallari ◽  
Daniele Pontiroli ◽  
Abdurrahman Musazay ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Raman Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Decomposition Mechanism ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dynamics Simulations ◽  
Dynamic Decomposition

The dynamic decomposition mechanism was established in an element-specific way for a magnesium-intercalated fullerene polymer.

scholarly journals Quantitative interpretation of molecular dynamics simulations for X-ray photoelectron spectroscopy of aqueous solutions

2016 ◽  
Vol 144 (15) ◽  
pp. 154704 ◽  
Author(s):  
Giorgia Olivieri ◽  
Krista M. Parry ◽  
Cedric J. Powell ◽  
Douglas J. Tobias ◽  
Matthew A. Brown
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Photoelectron Spectroscopy ◽  
Quantitative Interpretation ◽  
X Ray ◽  
Dynamics Simulations

scholarly journals Crystal structure of Ag-exchanged levyne intergrown with erionite: Single-crystal X-ray diffraction and Molecular Dynamics simulations

2020 ◽  
Vol 105 (11) ◽  
pp. 1631-1638 ◽  
Author(s):  
Georgia Cametti ◽  
Sergey V. Churakov
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Molecular Dynamics Simulations ◽  
Exchange Process ◽  
Structural Refinement ◽  
X Ray Diffraction ◽  
Threefold Axis ◽  
Space Group ◽  
X Ray ◽  
Dynamics Simulations

Abstract The modification of natural zeolites via ion exchange is an efficient technique used to improve their performances and tune their properties for specific applications. In this study, a natural levyne-Ca intergrown with erionite was fully exchanged by Ag+ and its structure [with idealized chemical composition Ag6(Si,Al)18O36·18H2O] was investigated by combining a theoretical and experimental approach. Single-crystal X-ray diffraction data demonstrated that Ag-levyne maintained the R3m space group, characteristic of the natural levyne. Ag ions distribute over partially occupied sites along the threefold axis and, differently from the pristine material, at the wall of the 8-membered ring window of the lev cavity. The lack of ~30% of Ag ions that could not be located by the structural refinement is ascribed to the strong disorder of the extraframework occupants. The structural results obtained by Molecular Dynamics simulations are in overall agreement with the experimental data and showed that, on average, Ag+ is surrounded by ~2 H2O and 1 framework oxygen at distances between 2.43 and 2.6 Å. Molecular Dynamics trajectories indicate that the occurrence of silver inside the D6R cage depends on the water content: silver occupancy of D6R cages is estimated to be 83, 30, and 0% when the structure contains 3, 2.5, and 2 H2O per Ag ion, respectively. The cation-exchange process, as demonstrated by scanning electron microscopy and energy-dispersive spectroscopy (SEM-EDS) spectrometry, affects the intergrown erionite as well. A structural characterization of the Ag-erionite phase (with dimension <100 μm) was possible by means of a CuKα micro-focus source: structure solution pointed to P63/mmc space group, indicating no change with respect to natural erionite. In agreement with previous studies, K ions in the cancrinite cage could not be exchanged, whereas Ag+ is found in the eri cavity.

scholarly journals [UO2(NH3)5]Br2·NH3: synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulations

2015 ◽  
Vol 44 (16) ◽  
pp. 7332-7337 ◽  
Author(s):  
Patrick Woidy ◽  
Michael Bühl ◽  
Florian Kraus
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Bond Strength ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Liquid Ammonia ◽  
Ammonia Solution ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dynamics Simulations

X-Ray diffraction and Car–Parrinello molecular dynamics simulations furnish insights into the speciation of uranyl(vi) in liquid ammonia, calling special attention to the effect of solvation on the U–N bond length and bond strength.

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