Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m -xylene

2018 ◽  
Vol 1171 ◽  
pp. 253-267 ◽  
Author(s):  
G. Venkatesh ◽  
C. Kamal ◽  
P. Vennila ◽  
M. Govindaraju ◽  
Y. Sheena Mary ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Molecular Dynamic ◽  
Vibrational Spectra ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Fukui Functions

Pressure-Induced Structural Transformation in Cristobalite Studied by Molecular Dynamic Simulations

1995 ◽  
Vol 398 ◽  
Author(s):  
Lucas Duffrene ◽  
John Kjeffer
Keyword(s):  
Phase Transformation ◽  
Correlation Function ◽  
Molecular Dynamic ◽  
Vibrational Spectra ◽  
Time Correlation ◽  
Time Correlation Function ◽  
Atomic Scale ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Transformation Front

ABSTRACTThe phase transformation between the α- and β-cristobalite modifications of SiO2 were studied using molecular dynamic simulations. The transformation was induced isothermally by control of the pressure within the structure, either through an externally applied constant stress or by changing the simulation box volume. The atomic scale mechanisms of the transformation can best be observed by means of a time-correlation function describing the spatial orientation of the planes containing the Si-O-Si bonds. These planes rotate by 90° over the course of the transition. Both, the bulk modulus, calculated for static structures, as well as the vibrational spectra of the Si-O-Si planes, reflect the softening of acoustic modes in the midst of the transition, which is characteristic of displacive phase transformations. Although the aperiodic shift of atomic positions upon passage of the transformation front could be responsible for a momentary softening of the structure, this is not the only reason, since this behavior persists when maintaining the structure at intermediate densities, which corresponds neither to α-, nor to β- cristobalite.

Sign in / Sign up

Export Citation Format

Share Document