Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
نویسندگان
چکیده
منابع مشابه
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 Cu/O/H interactions. To this end, we employed a multistage force field development strategy, where the initial training set (containing metal/metal oxide/metal hydroxide condensed phase data and [Cu(H(2)O)(n)](2+) cluster struct...
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Copper ions play crucial roles in many enzymatic and aqueous processes. A critical analysis of the fundamental properties of copper complexes is essential to understand their impact on a wide range of chemical interactions. However the study of copper complexes is complicated by the presence of strong polarization and charge transfer effects, multiple oxidation states, and quantum effects like ...
متن کاملReaxFF: A Reactive Force Field for Hydrocarbons
Adri C. T. van Duin,†,| Siddharth Dasgupta,‡ Francois Lorant,§ and William A. Goddard III*,‡ Department of Fossil Fuels and EnVironmental Geochemistry, Drummond Building, UniVersity of Newcastle, Newcastle upon Tyne NE1 7RU, United Kingdom, Materials and Process Simulation Center, Beckman Institute (139-74), DiVision of Chemistry and Chemical Engineering, California Institute of Technology, Pas...
متن کاملDevelopment and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel
To enable the study of hydrocarbon reactions catalyzed by nickel surfaces and particles using reactive molecular dynamics on thousands of atoms as a function of temperature and pressure, we have developed the ReaxFF reactive force field to describe adsorption, decomposition, reformation and desorption of hydrocarbons as they interact with the nickel surface. The ReaxFF parameters were determine...
متن کاملForce Field Development for Simulations of Condensed Phases
The focus of this review is on development of force fields for simulations of technologically important properties of fluids and materials. Of particular interest are models that can reproduce thermodynamic and transport properties over a broad range of temperatures and densities. Most existing force fields have been optimized to the configurational properties of isolated molecules and thermody...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2010
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp102272z