Sökning: id:"swepub:oai:DiVA.org:uu-129296" >
Development and val...
Development and validation of a ReaxFF reactive force field for Cu-cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases
-
- van Duin, Adri (författare)
- Department of Mechanical and Nuclear Engineering, Penn State University, USA
-
- Bryantsev, Vyacheslav S. (författare)
- Material and Process Simulation Center, California Institute of Technology, USA
-
- Diallo, Mamadou S. (författare)
- Material and Process Simulation Center, California Institute of Technology, USA
-
visa fler...
-
- Goddard III, William A. (författare)
- Material and Process Simulation Center, California Institute of Technology, USA
-
- Rahaman, Obaidur (författare)
- Department of Chemistry and Biochemistry, University of Delaware, USA
-
- Doren, Douglas J. (författare)
- Department of Chemistry and Biochemistry, University of Delaware, USA
-
- Raymand, David, 1981- (författare)
- Uppsala universitet,Strukturkemi
-
- Hermansson, Kersti (författare)
- Uppsala universitet,Strukturkemi
-
visa färre...
-
(creator_code:org_t)
- 2010-08-13
- 2010
- Engelska.
-
Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 114:35, s. 9507-9514
- Relaterad länk:
-
https://europepmc.or...
-
visa fler...
-
https://urn.kb.se/re...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- 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(H2O)(n)](2+) cluster structures and energies) is augmented by single-point quantum mechanices (QM) energies from [Cu(H2O)](2+) clusters abstracted from a ReaxFF molecular dynamics simulation. This provides a convenient strategy to both enrich the training set and to validate the final force field. To further validate the force field description we performed molecular dynamics simulations on Cu2+/water systems. We found good agreement between our results and earlier experimental and QM-based molecular dynamics work for the average Cu/water coordination, Jahn-Teller distortion, and inversion in [Cu(H2O)(6)](2+) clusters and first- and second-shell O-Cu-O angular distributions, indicating that this force field gives a satisfactory description of the Cu-cation/water interactions. We believe that this force field provides a computationally convenient method for studying the solution and surface chemistry of metal cations and metal oxides and, as such, has applications for studying protein/metal cation complexes, pH-dependent crystal growth/dissolution, and surface catalysis.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
Nyckelord
- Inorganic chemistry
- Oorganisk kemi
- Chemistry with specialization in Inorganic Chemistry
- Kemi med inriktning mot oorganisk kemi
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas