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Extended pattern recognition scheme for self-learning kinetic Monte Carlo simulations

✍ Scribed by Shah, Syed Islamuddin; Nandipati, Giridhar; Kara, Abdelkader; Rahman, Talat S


Book ID
125537888
Publisher
Institute of Physics
Year
2012
Tongue
English
Weight
631 KB
Volume
24
Category
Article
ISSN
0953-8984

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coordination numher model (CNM) has been developed that reproduces coordination numbers generated by rigorous Monte Carlo simulations of dilute aqueous solutions. The molecular coordination number is calculated by using the volume of the Voronoi polyhedron surrounding each solute atom and a set of l