Microscopic simulations of electrochemical double-layer capacitors
Electrochemical double-layer capacitors (EDLCs) are devices allowing the storage or
production of electricity. They function through the adsorption of ions from an electrolyte on …
production of electricity. They function through the adsorption of ions from an electrolyte on …
First‐principles multiscale modeling of mechanical properties in graphene/borophene heterostructures empowered by machine‐learning interatomic potentials
Density functional theory calculations are robust tools to explore the mechanical properties
of pristine structures at their ground state but become exceedingly expensive for large …
of pristine structures at their ground state but become exceedingly expensive for large …
[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 …
The ReaxFF reactive force-field: development, applications and future directions
The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, developing and optimizing material properties. Methods based on the principles …
exploring, developing and optimizing material properties. Methods based on the principles …
Machine learning based interatomic potential for amorphous carbon
VL Deringer, G Csányi - Physical Review B, 2017 - APS
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid
and amorphous elemental carbon. Based on a machine learning representation of the …
and amorphous elemental carbon. Based on a machine learning representation of the …
An accurate and transferable machine learning potential for carbon
We present an accurate machine learning (ML) model for atomistic simulations of carbon,
constructed using the Gaussian approximation potential (GAP) methodology. The potential …
constructed using the Gaussian approximation potential (GAP) methodology. The potential …
Atomistic modeling of the mechanical properties: the rise of machine learning interatomic potentials
Since the birth of the concept of machine learning interatomic potentials (MLIPs) in 2007, a
growing interest has been developed in the replacement of empirical interatomic potentials …
growing interest has been developed in the replacement of empirical interatomic potentials …
Extension of the ReaxFF combustion force field toward syngas combustion and initial oxidation kinetics
C Ashraf, ACT Van Duin - The Journal of Physical Chemistry A, 2017 - ACS Publications
A detailed insight of key reactive events related to oxidation and pyrolysis of hydrocarbon
fuels further enhances our understanding of combustion chemistry. Though comprehensive …
fuels further enhances our understanding of combustion chemistry. Though comprehensive …
ReaxFF molecular dynamics simulations of thermal reactivity of various fuels in pyrolysis and combustion
X Li, M Zheng, C Ren, L Guo - Energy & Fuels, 2021 - ACS Publications
The methodology development and applications of ReaxFF molecular dynamics (ReaxFF
MD) in unraveling the complex reactions and kinetics for pyrolysis and oxidation of organic …
MD) in unraveling the complex reactions and kinetics for pyrolysis and oxidation of organic …