Capturing Solvation Effects at a Liquid/Nanoparticle Interface by Ab Initio Molecular Dynamics: Pt201 Immersed in Water
نویسندگان
چکیده
منابع مشابه
Ab initio molecular dynamics simulations of Aluminum solvation
The solvation of Al3+ and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate Al(H2O) 3+ 6 ion formed a stable complex in the finite temperature cluster simulation of one aluminum ion and 16 waters. The average dipole moment of strongly polarized hydrated water molecules in the first solvation shell of Al(H2O) 3+ 6 was...
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Potassium ion in water plays a very important role in chemistry and biology. In this paper, we investigated the hydration structure and coordination of K(+) solvation in water at 300 and 450 K using ab initio Car-Parrinello molecular dynamics. The K(+)-oxygen radial distribution function indicated that the perturbation of K(+) on the water structure is strong in the first hydration shells, whil...
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Acknowledgments I would like to acknowledge first my supervisor Prof. Sandro Sorella. During the years in SISSA, he guided me in exploring the world of QMC with great patience and enthusiasm. He's not only a master in Physics but also an expert in high performance computing. He never exhausts new ideas and is always advancing the research at the light speed. For four years, I had an amazing jou...
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Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. Th...
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In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced. On the application, the emphasis was on the aqueous systems and chemical reactions. The bioc...
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ژورنال
عنوان ژورنال: Small
سال: 2016
ISSN: 1613-6810
DOI: 10.1002/smll.201601307