Size dependence of the equation of state for Ne nanoclusters from an effective two-body potential via molecular dynamics simulations

Akbarzadeh, Hamed; Abbaspour, Mohsen

doi:10.1039/c4ra14367a

Cited by 16 publications

(18 citation statements)

References 41 publications

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“…The different thermodynamic, structural, and transport properties of many molecular systems have been successfully studied in a vast range of temperature and density using the two‐body interactions of HFD‐like model . Thus, the HFD‐like model (obtained using the inversion of reduced viscosity collision integrals) has been selected as a two‐body potential for water:

U_{2 B}^{*} (x) = A^{*} \exp (- a^{*} x) - \frac{C_{6}^{*}}{x^{6}} - \frac{C_{8}^{*}}{x^{8}} - \frac{C_{10}^{*}}{x^{10}}

where x = r / σ and U 2B ( r ) * = U 2B ( r ) /ɛ (σ is the distance at which the potential is zero and ɛ is well depth of the potential).…”

Section: Resultsmentioning

confidence: 99%

“…Abbaspour and Akbarzadeh proposed the following expression (many‐body correction), with the two‐body HFD‐like model as:

U_{MB}^{} = β U_{2 B}^{}

where U MB is the many‐body interaction and β is an adjustable factor which is a temperature and density dependent parameter. The total interaction potential (two‐body plus many‐body corrected interaction potentials), U T , which is a corrected HFD‐like model can be presented by:

U_{T} = U_{2 B} + U_{MB} = U_{2 B} true(1 + β true)

…”

Section: Resultsmentioning

confidence: 99%

“…This model is a one‐site potential function which can promote the speed of simulations in the different systems. Recently, we have determined the intermolecular interactions for the molecular systems (such as O 2 , CO 2 , CH 4 , NH 3 ) using the inversion method and presented them as the HFD‐like model . The aim of an inversion scheme is to obtain the interaction potential by consideration of the experimental values as a functional form instead of fitting the values to a potential form .…”

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulation of liquid water and ice nanoclusters using a new effective HFD‐like model

et al. 2017

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We have determined a new two-body interaction potential of water by the inversion of viscosity collision integrals of water vapor and fitted to achieve the Hartree-fock dispersion-like (HFD-like) potential function. The calculated two-body potential generates the thermal conductivity, viscosity, and self-diffusion coefficient of water vapor in an excellent accordance with experimental data at wide temperature ranges. We have also used a new many-body potential as a function of temperature and density with the HFD-like pair-potential of water to improve the two-body properties better than the SPC, SPC/E, TIP3P, and TIP4P models. We have also used the new corrected potential to simulate the configurational energy and the melting temperatures of the (H O) , (H O) , (H O) , and (H O) ice nanoclusters in good agreement with the previous simulation data using the TIP4P model. The extrapolated melting point at the bulk limit is also in better agreement with the experimental bulk data. The self-diffusion coefficients for the ice nanoclusters also simulated at different temperatures. © 2017 Wiley Periodicals, Inc.

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U_{2 B}^{*} (x) = A^{*} \exp (- a^{*} x) - \frac{C_{6}^{*}}{x^{6}} - \frac{C_{8}^{*}}{x^{8}} - \frac{C_{10}^{*}}{x^{10}}

where x = r / σ and U 2B ( r ) * = U 2B ( r ) /ɛ (σ is the distance at which the potential is zero and ɛ is well depth of the potential).…”

Section: Resultsmentioning

confidence: 99%

“…Abbaspour and Akbarzadeh proposed the following expression (many‐body correction), with the two‐body HFD‐like model as:

U_{MB}^{} = β U_{2 B}^{}

U_{T} = U_{2 B} + U_{MB} = U_{2 B} true(1 + β true)

…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulation of liquid water and ice nanoclusters using a new effective HFD‐like model

et al. 2017

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“…The optimized values of the parameters of the HFD-like potential for the solid systems have been given in Table 1. We have used the following many-body correction term, in conjunction with the two-body HFD-like potential, which is a field term proportional to the both repulsive and attractive energy contribution [38]:…”

Section: Interaction Potentialsmentioning

confidence: 99%

“…Much work has still to be done for constructing accurate two and three-body interaction potentials for the rare gas solids and clusters [38]. Moreover, for the heaviest systems currently available two-body potentials are not very accurate, often missing important effects [39].…”

Section: Introductionmentioning

confidence: 99%

Effective potential for many-body interactions in some properties of the HFD-like solids

Abbaspour

Farmanbar

Borzouie

2015

Physica A: Statistical Mechanics and its Applications

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Pt–Co nanocluster in hollow carbon nanospheres

et al. 2018

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Recently, it has been reported that small Pt/Co bimetallic nanoclusters into hollow carbon spheres (HCS) show outstanding catalytic performances in deriving biomass fuels due to the small particle size and the homogeneous alloying. Thus, the knowledge about the thermal evolution and stability of the nanoclusters into the HCS has a great importance. We have simulated the heating process beyond the melting point for the bare and encapsulated Pt/Co clusters into the HCS with the different sizes of 55, 147, and 309. The different thermodynamic and structural properties of the nanoclusters have also been investigated in this work. Our results show that the nanoclusters are more stable into the HCS than the bare clusters. The melting points of the supported clusters are also higher than the unsupported clusters. The confined nanoclusters have also lower excess energy values than the bare clusters which means that the encapsulation of Pt/Co nanoclusters into the HCS is favorable. The structural investigations show that a core-shell structure cannot be observed for the different supported and unsupported clusters and the initial mixed structure of the different nanoclusters remains also at the melting points. To more investigate this claim, the radial chemical distribution function (RCDF) and radial distribution function (RDF) of the bare and encapsulated clusters have also been calculated and discussed. © 2018 Wiley Periodicals, Inc.

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Size dependence of the equation of state for Ne nanoclusters from an effective two-body potential via molecular dynamics simulations

Abstract: In this paper we have extended the equation of state (EoS) in terms of particle size for Ne nanoclusters using an effective two-body Hartree–Fock dispersion (HFD)-like potential by molecular dynamics simulations.

Cited by 16 publications

References 41 publications

Molecular dynamics simulation of liquid water and ice nanoclusters using a new effective HFD‐like model

Molecular dynamics simulation of liquid water and ice nanoclusters using a new effective HFD‐like model

Effective potential for many-body interactions in some properties of the HFD-like solids

Pt–Co nanocluster in hollow carbon nanospheres

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