Transition-metal coordinate bonds for bioinspired macromolecules with tunable mechanical properties
Transition-metal coordination complexes are emerging as a broad class of supramolecular
crosslinks that can be used to engineer the mechanical properties of advanced structural …
crosslinks that can be used to engineer the mechanical properties of advanced structural …
Metal ion modeling using classical mechanics
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …
biochemistry, and materials science. With computational tools increasingly becoming …
The ReaxFF reactive force-field: development, applications and future directions
The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, develo** and optimizing material properties. Methods based on the principles …
exploring, develo** and optimizing material properties. Methods based on the principles …
Recent development in additives modifications of polyethersulfone membrane for flux enhancement
Polyethersulfone is one of the most important membrane materials and has advantageous
chemical and thermal stabilities. With the inherent hydrophobic characteristics of …
chemical and thermal stabilities. With the inherent hydrophobic characteristics of …
High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide
Artificial neural networks represent an accurate and efficient tool to construct high-
dimensional potential-energy surfaces based on first-principles data. However, so far the …
dimensional potential-energy surfaces based on first-principles data. However, so far 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 …
Considerations for choosing and using force fields and interatomic potentials in materials science and engineering
CA Becker, F Tavazza, ZT Trautt… - Current Opinion in Solid …, 2013 - Elsevier
Atomistic simulations are increasingly important in scientific and engineering applications.
However, the chosen force field affects the simulation results, sometimes significantly. In this …
However, the chosen force field affects the simulation results, sometimes significantly. In this …
Oxidation of Silicon Carbide by O2 and H2O: A ReaxFF Reactive Molecular Dynamics Study, Part I
Simulations of the initial oxidation process of a SiC surface exposed to O2 and H2O
molecules was studied with ReaxFF, an atomically detailed reactive molecular dynamics …
molecules was studied with ReaxFF, an atomically detailed reactive molecular dynamics …
Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering
MF Russo Jr, ACT Van Duin - Nuclear Instruments and Methods in Physics …, 2011 - Elsevier
We provide an overview of the ReaxFF reactive force field method and discuss each
calculation performed to determine the energy of a system at each iteration step. The …
calculation performed to determine the energy of a system at each iteration step. The …
Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases
To enable large-scale reactive dynamic simulations of copper oxide/water and copper
ion/water interactions we have extended the ReaxFF reactive force field framework to …
ion/water interactions we have extended the ReaxFF reactive force field framework to …