[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 …
[HTML][HTML] 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 …
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 …
Effect of defects on the intrinsic strength and stiffness of graphene
It is important from a fundamental standpoint and for practical applications to understand
how the mechanical properties of graphene are influenced by defects. Here we report that …
how the mechanical properties of graphene are influenced by defects. Here we report that …
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 …
Upcycling of waste plastic into hybrid carbon nanomaterials
Graphitic 1D and hybrid nanomaterials represent a powerful solution in composite and
electronic applications due to exceptional properties, but large‐scale synthesis of hybrid …
electronic applications due to exceptional properties, but large‐scale synthesis of hybrid …
Electrochemical CO reduction builds solvent water into oxygenate products
Numerous studies have examined the electrochemical reduction of CO (COR) to oxygenates
(eg, ethanol). None have considered the possibility that oxygen in the product might arise …
(eg, ethanol). None have considered the possibility that oxygen in the product might arise …
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 …
Real-time imaging of adatom-promoted graphene growth on nickel
Single adatoms are expected to participate in many processes occurring at solid surfaces,
such as the growth of graphene on metals. We demonstrate, both experimentally and …
such as the growth of graphene on metals. We demonstrate, both experimentally and …
Reactive potentials for advanced atomistic simulations
This article reviews recent advances in the development of reactive empirical force fields or
potentials. In particular, we compare two widely used reactive potentials with variable …
potentials. In particular, we compare two widely used reactive potentials with variable …