Determination of effective pair interactions from the structure factor

Almarza, N. G.; Lomba, Enrique; Molina, D.

doi:10.1103/physreve.70.021203

Cited by 11 publications

(15 citation statements)

References 18 publications

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“…Actually, if radial distribution functions ͑RDFs͒ or static structure factors are obtained, HNC equations or OZ equations under other approximations can be solved inversely and effective potential then can be extracted. [14][15][16][17][18] Thus, many effective potentials have been investigated in the fields of metal liquid and dusty plasmas.…”

Section: Introductionmentioning

confidence: 99%

Extraction of effective ion pair interactions in warm dense beryllium and helium plasmas within integral equation theory

Zhao

Zheng

2011

Physics of Plasmas

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Under hypernetted chain ͑HNC͒ approximation, effective ion pair interaction potentials for the warm dense matter are extracted by using available radial distribution functions ͑RDFs͒. The effective ion pair potentials extracted from first-principles simulation results are found containing the short-ranged attraction ͑SRA͒ component for both warm dense helium and beryllium plasmas. The SRA potentials can be well represented by Gaussian functions in both cases and then the extracted effective ion potentials are well fitted. As an application, the well fitted potentials are used to describe ion-ion interactions in classical molecular dynamics simulations. The yield RDFs are in excellent agreement with those computed by HNC equations and first-principles simulations, respectively.

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Section: Introductionmentioning

confidence: 99%

Extraction of effective ion pair interactions in warm dense beryllium and helium plasmas within integral equation theory

Zhao

Zheng

2011

Physics of Plasmas

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“…The Monte-Carlo method was applied to study the region around the structure factor peak in a Bose condensate, and the peak was shown to locate higher than the theoretical value obtained in the framework of the low-density approximation [15]. The contribution of three-particle correlations to the structure factor of liquid 4 He was found in work [16], and a procedure of calculation of the effective pair potential on the basis of experimental data obtained for the structure factor and with the help of the Monte-Carlo simulation scheme was proposed in work [17]. Among structure functions, we also mention the pair correlation function, which is one of the key quantities characterizing the coherent properties of a Bose condensate [18].…”

Section: Introductionmentioning

confidence: 87%

Structure Functions of Many-Boson System with regard for Direct Three- and Four-Particle Correlations

Vakarchuk

Hryhorchak

2015

Ukr. J. Phys.

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On the basis of the expression for the density matrix of interacting Bose particles in the coordinate representation with regard for the direct three-and four-particle correlations [I.O. Vakarchuk and O.I. Hryhorchak, J. Phys. Stud. 3, 3005 (2009)], the two-, three-, and four-particle structure factors of liquid 4 He in a wide temperature interval were calculated in the approximation "one sum over the wave vector". In the low-temperature limit, the expression obtained for the two-particle structure factor transforms into the well-known one. In the high-temperature limit, the expressions for the two-, three-, and four-particle structure factors are reduced to those for the ideal Bose gas. The results obtained can be applied to calculations of the thermodynamic functions of liquid 4 He and to the determination of the temperature dependence of the first-sound velocity in a many-boson system. K e y w o r d s: liquid 4 He, structure factor.

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“…The opposite is observed in the red curve of the figure 2, correspondent to NP with polymers free to rotate, where the cores can approximate easily, increasing the occupancy in the first length scale and decreasing in From these RDFs curves, using both the solution of the Ornstein-Zernike equation [44] with integral equation approximation, the effective potentials for polymer-grafted nanoparticles with fixed and free beads were obtained [37,44,45]. The potentials were also obtained using the inverse-Boltzmann procedure [46]. Essentially the same potentials were obtained by both methods.…”

Section: B the Effective Core-softened Potentialmentioning

confidence: 99%

Waterlike anomalies in hard core–soft shell nanoparticles using an effective potential approach: Pinned vs adsorbed polymers

Marques

Nogueira

Dillenburg

et al. 2020

Journal of Applied Physics

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In this work, a two dimensional system of polymer grafted nanoparticles is analyzed using largescale Langevin Dymanics simulations. Effective core-softened potentials were obtained for two cases: one where the polymers are free to rotate around the nanoparticle core and a second where the polymers are fixed, with a 45 • angle between them. The use of effective core-softened potentials allow us to explore the complete system phase space. In this way, the P T , T ρ and P ρ phase diagrams for each potential were obtained, with all fluid and solid phases. The phase boundaries were defined analyzing the specific heat at constant pressure, the system mean square displacement, the radial distribution function and the discontinuities in the density-pressure phase diagram. Also, due the competition in the system we have observed the presence of waterlike anomalies, such as the temperature of maximum density -in addition with a tendency of the TMD to move to lower temperatures (negative slope)-and the diffusion anomaly. It was observed different morphologies (stripes, honeycomb, amorphous) for each nanoparticle. We observed that for the fixed polymers case the waterlike anomalies are originated by the competition between the potential characteristic length scales, while for the free to rotate case the anomalies arises due a smaller region of stability in the phase diagram and no competition between the scales was observed.

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Determination of effective pair interactions from the structure factor

Cited by 11 publications

References 18 publications

Extraction of effective ion pair interactions in warm dense beryllium and helium plasmas within integral equation theory

Extraction of effective ion pair interactions in warm dense beryllium and helium plasmas within integral equation theory

Structure Functions of Many-Boson System with regard for Direct Three- and Four-Particle Correlations

Waterlike anomalies in hard core–soft shell nanoparticles using an effective potential approach: Pinned vs adsorbed polymers

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