[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 …
A roadmap for electronic grade 2D materials
Since their modern debut in 2004, 2-dimensional (2D) materials continue to exhibit scientific
and industrial promise, providing a broad materials platform for scientific investigation, and …
and industrial promise, providing a broad materials platform for scientific investigation, and …
LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
Machine learning for interatomic potential models
T Mueller, A Hernandez, C Wang - The Journal of chemical physics, 2020 - pubs.aip.org
The use of supervised machine learning to develop fast and accurate interatomic potential
models is transforming molecular and materials research by greatly accelerating atomic …
models is transforming molecular and materials research by greatly accelerating atomic …
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 …
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 …
Interatomic potentials: Achievements and challenges
Interatomic potentials approximate the potential energy of atoms as a function of their
coordinates. Their main application is the effective simulation of many-atom systems. Here …
coordinates. Their main application is the effective simulation of many-atom systems. Here …
Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network
Based on an analysis of the short-range chemical environment of each atom in a system,
standard machine-learning-based approaches to the construction of interatomic potentials …
standard machine-learning-based approaches to the construction of interatomic potentials …
Review of force fields and intermolecular potentials used in atomistic computational materials research
Molecular simulation is a powerful computational tool for a broad range of applications
including the examination of materials properties and accelerating drug discovery. At the …
including the examination of materials properties and accelerating drug discovery. At the …
Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials
Interest in atomic scale computational simulations of multi-phase systems has grown as our
ability to simulate nanometer-sized systems has become commonplace. The recently …
ability to simulate nanometer-sized systems has become commonplace. The recently …