Density functional theory, molecular dynamics, and differential scanning calorimetry study of the RbF–CsF phase diagram

2009 ◽  
Vol 130 (13) ◽  
pp. 134716 ◽  
Author(s):  
O. Beneš ◽  
Ph. Zeller ◽  
M. Salanne ◽  
R. J. M. Konings
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Density Functional Theory ◽  
Differential Scanning Calorimetry ◽  
Density Functional ◽  
Scanning Calorimetry ◽  
Functional Theory ◽  
Differential Scanning Calorimetry Study

Thermal Decomposition of Hydroxylamine Nitrate Studied by Differential Scanning Calorimetry Analysis and Density Functional Theory Calculations

2017 ◽  
Vol 42 (4) ◽  
pp. 334-343
Author(s):  
Jianguo Liu ◽  
Zhentao An ◽  
Qian Zhang ◽  
Chaoyang Wang
Keyword(s):  
Activation Energy ◽  
Density Functional Theory ◽  
Differential Scanning Calorimetry ◽  
Thermal Decomposition ◽  
Density Functional ◽  
Probable Mechanism ◽  
Thermal Decomposition Mechanism ◽  
Scanning Calorimetry ◽  
Functional Theory ◽  
Mechanism Function

The thermal stability and kinetics of hydroxylamine nitrate (HAN) decomposition were studied by differential scanning calorimetry (DSC) and the thermal decomposition reaction mechanism was determined by density functional theory (DFT). With the help of parameter values from the non-isothermal DSC curves of HAN, the thermal decomposition activation energy and pre-exponential constant were obtained by the Kissinger and Ozawa methods. Then, the most probable mechanism function was calculated by the Šatava–Šesták method. Seven different paths for the thermal decomposition mechanism of HAN were formulated and DFT at the B3LYP/6-311++G(d,p) level was used to carry out the dynamics analysis. The calculated results show that the values of the activation energy calculated by the Kissinger and Ozawa methods are 67.892 and 70.412 kJ mol−1 respectively. The most probable mechanism function calculated by the Šatava–Šesták method is [Formula: see text]. The path being favoured energetically in the dynamics is in the order: Path6 > Path5 > Path4 > Path1 > Path2 > Path7 > Path3.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Sign in / Sign up

Export Citation Format

Share Document