Simulations of the Quartz(101̅1)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments

2011 ◽  
Vol 115 (5) ◽  
pp. 2076-2088 ◽  
Author(s):  
A. A. Skelton ◽  
P. Fenter ◽  
J. D. Kubicki ◽  
D. J. Wesolowski ◽  
P. T. Cummings
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Force Fields ◽  
Ab Initio Molecular Dynamics ◽  
Water Interface ◽  
X Ray

scholarly journals Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

Materials ◽  
2021 ◽  
Vol 14 (18) ◽  
pp. 5206
Author(s):  
Dmitry Bocharov ◽  
Inga Pudza ◽  
Konstantin Klementiev ◽  
Matthias Krack ◽  
Alexei Kuzmin
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Mean Square ◽  
Structural Anisotropy ◽  
X Ray ◽  
Temperature Dependences ◽  
Dynamics Simulations ◽  
X Ray Absorption

Wurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the c axis, which affects its lattice dynamics and represents a difficulty for its accurate description using classical models of interatomic interactions. In this study, ab initio molecular dynamics (AIMD) was employed to simulate a bulk w-ZnO phase in the NpT ensemble in the high-temperature range from 300 K to 1200 K. The results of the simulations were validated by comparison with the experimental Zn K-edge extended X-ray absorption fine structure (EXAFS) spectra and known diffraction data. AIMD NpT simulations reproduced well the thermal expansion of the lattice, and the pronounced anharmonicity of Zn–O bonding was observed above 600 K. The values of mean-square relative displacements and mean-square displacements for Zn–O and Zn–Zn atom pairs were obtained as a function of interatomic distance and temperature. They were used to calculate the characteristic Einstein temperatures. The temperature dependences of the O–Zn–O and Zn–O–Zn bond angle distributions were also determined.

Ab initio molecular dynamics simulation of the H/InP(100)–water interface

2002 ◽  
Vol 117 (2) ◽  
pp. 872-884 ◽  
Author(s):  
Narayanan Gayathri ◽  
Sergei Izvekov ◽  
Gregory A. Voth
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Water Interface

Investigating the Quartz (101̅0)/Water Interface using Classical and Ab Initio Molecular Dynamics

Langmuir ◽  
2011 ◽  
Vol 27 (14) ◽  
pp. 8700-8709 ◽  
Author(s):  
A. A. Skelton ◽  
D. J. Wesolowski ◽  
P. T. Cummings
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Water Interface

scholarly journals Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics

2003 ◽  
Vol 5 (10) ◽  
pp. 1981 ◽  
Author(s):  
Greg Hura ◽  
Daniela Russo ◽  
Robert M. Glaeser ◽  
Teresa Head-Gordon ◽  
Matthias Krack ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Water Structure ◽  
Ab Initio Molecular Dynamics ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering
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