Solvation of K+ in helium droplets

Yurtsever, E.
Yıldırım, Erol
Yurtsever, M.
Bodo, E.
Gianturco, F. A.
Solvation of K+ in helium droplets is studied by classical simulation methods. We have previously shown that additive potentials can be used to describe structures of helium droplets when an ionic species is present. Here, we present an accurate ab-initio potential for the K+ - He interaction. Global minima of KHen+ for up to n=70 are searched for employing Basin Hopping Monte Carlo simulations with a random growth scheme. The extent of the solvation is analyzed. A clear formation of two shells with 15 and 23 atoms is detected.
The European Physical Journal D


Molecular-dynamics simulation of radiation damage on copper clusters
Erkoç, Şakir (2000-07-01)
The effect of radiation damage on copper clusters has been investigated by performing molecular-dynamics simulation using empirical potential energy function for interaction between copper atoms. The external radiation is modeled by giving extra kinetic energy in the range of 5- 50 eV to initially chosen atom in the cluster. It has been found that the atom having extra kinetic energy dissociates independently from the amount of given energy in the studied range.
Melting and fragmentation of nickel nanoparticles: Molecular-dynamics simulations
Gunes, B; Erkoç, Şakir (2000-12-01)
Melting and fragmentation behaviors of Ni-429 cluster have been studied with molecular-dynamics simulations using a size-dependent empirical model potential energy function. To monitor thermal behaviors of the cluster, we calculated some physical quantities such as average potential energy per atom, specific heat, radial atomic distribution, bond length distribution, average interatomic distance, nearest neighbor distance and average coordination number as a function of temperature. The roles of the surface...
Numerical solutions of boundary value problems; applications in ferrohydrodynamics and magnetohydrodynamics
Şenel, Pelin; Tezer, Münevver; Department of Mathematics (2017)
In this thesis, steady, laminar, fully developed flows in pipes subjected to a point magnetic source or uniform magnetic field are simulated by the dual reciprocity boundary element method (DRBEM). The Navier-Stokes and energy equations are solved in terms of the velocity, pressure and the temperature of the fluid which are all of the original variables of the problem. The missing pressure equation is derived and pressure boundary conditions are generated by a finite difference approximation and the DRBEM c...
Wave Propagation in Poroelastic Media Saturated by Two Fluids
Tuncay, Kağan (ASME International, 1997-6-1)
<jats:p>A theory of wave propagation in isotropic poroelastic media saturated by two immiscible Newtonian fluids is presented. The macroscopic constitutive relations, and mass and momentum balance equations are obtained by volume averaging the microscale balance and constitutive equations and assuming small deformations. Momentum transfer terms are expressed in terms of intrinsic and relative permeabilities assuming the validity of Darcy’s law. The coefficients of macroscopic constitutive relations are expr...
Molecular-dynamics simulations of nickel clusters
Erkoç, Şakir; Gunes, B; Gunes, P (2000-07-01)
Structural stability and energetics of nickel clusters, Nih (N = 3 - 459), have been inves tigated by molecular-dynamics simulations, A size-dependent empirical model potential energy function has been used in the simulations. Stable structures of the microclusters with sizes N = 3 - 55 and clusters generated from fee crystal structure with sizes N = 79 - 459 have been determined by molecular-dynamics simulations. It has been found that the fivefold symmetry appears on the surface of the spherical clusters....
Citation Formats
E. Yurtsever, E. Yıldırım, M. Yurtsever, E. Bodo, and F. A. Gianturco, “Solvation of K+ in helium droplets,” The European Physical Journal D, pp. 105–108, 2007, Accessed: 00, 2020. [Online]. Available: