[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …
computational method for fundamental research in science branches such as biology …
Recent developments in controlled vapor‐phase growth of 2D group 6 transition metal dichalcogenides
An overview of recent developments in controlled vapor‐phase growth of 2D transition metal
dichalcogenide (2D TMD) films is presented. Investigations of thin‐film formation …
dichalcogenide (2D TMD) films is presented. Investigations of thin‐film formation …
Phonons and anomalous thermal expansion behaviour in crystalline solids
Anomalous thermal expansion behaviour of several open frame-work compounds has been
extensively investigated using the techniques of inelastic neutron scattering and lattice …
extensively investigated using the techniques of inelastic neutron scattering and lattice …
[HTML][HTML] Thermal conductivity of Portlandite: Molecular dynamics based approach
Energy storage provides a greener path of efficient energy utilization. Recent trends of
research suggest concrete as a potential thermal energy storage (TES) material. Its cheap …
research suggest concrete as a potential thermal energy storage (TES) material. Its cheap …
Development, applications and challenges of ReaxFF reactive force field in molecular simulations
As an advanced and new technology in molecular simulation fields, ReaxFF reactive force
field has been developed and widely applied during the last two decades. ReaxFF bridges …
field has been developed and widely applied during the last two decades. ReaxFF bridges …
ReaxFF reactive molecular dynamics simulation of the hydration of Cu-SSZ-13 zeolite and the formation of Cu dimers
GM Psofogiannakis, JF McCleerey… - The Journal of …, 2015 - ACS Publications
A new Cu/Si/Al/O/H reactive ReaxFF force field was developed and used in molecular
dynamics simulations of the hydration of Cu-exchanged SSZ-13 catalyst. It was observed …
dynamics simulations of the hydration of Cu-exchanged SSZ-13 catalyst. It was observed …
Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling
Atomically deposited layers of SiO2 and Al2O3 have been recognized as promising coating
materials to buffer the volumetric expansion and capacity retention upon the chemo …
materials to buffer the volumetric expansion and capacity retention upon the chemo …
[HTML][HTML] Morse parameters for the interaction of metals with graphene and silicene
We present Morse parameters for the interaction of graphene and silicene surfaces with the
atoms of practically important metals Ni, Ag, and Li. The parameters' values are derived from …
atoms of practically important metals Ni, Ag, and Li. The parameters' values are derived from …
Thermodynamic simulation of the RDX–aluminum interface using ReaxFF molecular dynamics
N Wang, J Peng, A Pang, T He, F Du… - The Journal of …, 2017 - ACS Publications
We use reactive molecular dynamics (RMD) simulations to study the interface between
cyclotrimethylene trinitramine (RDX) and aluminum (Al) with different oxide layers to …
cyclotrimethylene trinitramine (RDX) and aluminum (Al) with different oxide layers to …
A Reaxff reactive force-field for proton transfer reactions in bulk water and its applications to heterogeneous catalysis
Water is essential to the very existence of life, playing an important role in a myriad of
physical, chemical, and biological processes. Despite having a simple molecular structure, it …
physical, chemical, and biological processes. Despite having a simple molecular structure, it …