2017
DOI: 10.1021/acs.jpca.7b10159
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Effective Polarizability Models

Abstract: Theories for the effective polarisability of a small particle in a medium are presented using different levels of approximation: we consider the virtual cavity, real cavity and the hard-sphere models as well as a continuous interpolation of the latter two. We present the respective hard-sphere and cavity radii as obtained from density-functional simulations as well as the resulting effective polarisabilities at discrete Matsubara frequencies. This enables us to account for macroscopic media in van der Waals in… Show more

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Cited by 40 publications
(58 citation statements)
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“…A 5-mode fit has previously been found to describe the dynamic polarisability accurately to a 0.02% relative error [41]. The adjusted parameters for a 5-mode model for CO 2 , CH 4 , N 2 , and H 2 S are given in our recent work [42]. Quantum Table 1: Hydrate mass densities (ρ h ) and number densities of water (n wh ) and gas molecules (n M ) in different gas hydrates.…”
Section: Materials Modellingmentioning
confidence: 99%
“…A 5-mode fit has previously been found to describe the dynamic polarisability accurately to a 0.02% relative error [41]. The adjusted parameters for a 5-mode model for CO 2 , CH 4 , N 2 , and H 2 S are given in our recent work [42]. Quantum Table 1: Hydrate mass densities (ρ h ) and number densities of water (n wh ) and gas molecules (n M ) in different gas hydrates.…”
Section: Materials Modellingmentioning
confidence: 99%
“…with the relative coordinate ̺ = ̺e ̺ , into Eq. (1) and applying the local-field corrections [26][27][28], the van der Waals potential between two particles separated by a distance ̺ embedded in a medium with permittivity ε reads…”
Section: Medium-assisted London-van-der-waals Interactionsmentioning
confidence: 99%
“…and the hard-sphere model for interactions through a medium [27] α with a being the particle radius. Figure 1 shows the resulting van der Waals potentials for both the vacuum and the medium-assisted cases compared with the asymptotic expressions of Eqs.…”
Section: Medium-assisted London-van-der-waals Interactionsmentioning
confidence: 99%
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“…Due to the presence of the particle, a Pauli exclusion cavity is formed [13] This has given rise to the development of a cavity model [14] describing the boundaries of both medium and particle as hard discontinuous changes in the permittivity. For the resulting excess polarisabilities, a spherical two-or three-layer system is considered for Onsager's real cavity model and the finite-size model, respectively.…”
Section: Introductionmentioning
confidence: 99%