scholarly journals Dislocation Core Structure at Finite Temperature Inferred by Molecular Dynamics Simulations for 1,3,5-Triamino-2,4,6-trinitrobenzene Single Crystal

2017 ◽  
Vol 121 (13) ◽  
pp. 7442-7449 ◽  
Author(s):  
Paul Lafourcade ◽  
Christophe Denoual ◽  
Jean-Bernard Maillet
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Molecular Dynamics Simulations ◽  
Finite Temperature ◽  
Dislocation Core ◽  
Core Structure ◽  
Dislocation Core Structure ◽  
Dynamics Simulations

Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations

2014 ◽  
Vol 10 (8) ◽  
pp. 3190-3199 ◽  
Author(s):  
David Semrouni ◽  
Ashwani Sharma ◽  
Jean-Pierre Dognon ◽  
Gilles Ohanessian ◽  
Carine Clavaguéra
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Infrared Spectra ◽  
Finite Temperature ◽  
Dynamics Simulations

Molecular dynamics simulations of void shrinkage in γ-TiAl single crystal

2015 ◽  
Vol 107 ◽  
pp. 58-65 ◽  
Author(s):  
Xiao-Ting Xu ◽  
Fu-Ling Tang ◽  
Hong-Tao Xue ◽  
Wei-Yuan Yu ◽  
Liang Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Molecular Dynamics Simulations ◽  
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 Assessing the capability ofin silicomutation protocols for predicting the finite temperature conformation of amino acids

2018 ◽  
Vol 20 (40) ◽  
pp. 25901-25909 ◽  
Author(s):  
Rodrigo Ochoa ◽  
Miguel A. Soler ◽  
Alessandro Laio ◽  
Pilar Cossio
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Molecular Dynamics Simulations ◽  
Point Mutation ◽  
Finite Temperature ◽  
Single Point ◽  
Single Point Mutation ◽  
Equilibrium Configurations ◽  
Dynamics Simulations

Single-point mutation protocols based on backbone-dependent rotamer libraries show the best performance in predicting equilibrium configurations from molecular dynamics simulations.

Molecular dynamics simulations of void growth in γ-TiAl single crystal

2014 ◽  
Vol 84 ◽  
pp. 232-237 ◽  
Author(s):  
Fu-Ling Tang ◽  
Hou-Min Cai ◽  
Hong-Wei Bao ◽  
Hong-Tao Xue ◽  
Wen-Jiang Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Molecular Dynamics Simulations ◽  
Void Growth ◽  
Dynamics Simulations
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