TFmix: A high-precision implementation of the finite-temperature Thomas–Fermi model for a mixture of atoms

Levashov, P. R.; Krasnova, P.A.

doi:10.1016/j.cpc.2018.09.008

Cited by 5 publications

(6 citation statements)

References 28 publications

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“…This is similar to the Stewart-Pyatt model but allows for electron polarisation. In applying this treatment, we have derived separate average ionisations for H, C and Cl using the Thomas-Fermi (TF) mixture code of Shemyakin et al [16]. This allows us to calculate an average ionisation, average perturber charge and the average ionisation of the test ions (Cl).…”

Section: Resultsmentioning

confidence: 99%

K-Edge Structure in Shock-Compressed Chlorinated Parylene

Bailie,

White,

Irwin

et al. 2023

Atoms

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We have carried out a series of experiments to measure the Cl K-absorption edge for shock-compressed samples of chlorinated parylene. Colliding shocks allowed us to compress samples up to four times the initial density with temperatures up to 10 eV. Red shifts in the edge of about 10 eV have been measured. We have compared the measured shifts to analytical modelling using the Stewart–Pyatt model and adaptions of it, combined with estimates of density and temperature based on hydrodynamic modelling. Modelling of the edge position using density functional theory molecular dynamics (DFT-MD) was also used and it was found that good agreement was only achieved when the DFT simulations assumed conditions of lower temperature and slightly higher density than indicated by hydrodynamic simulations using a tabular equation of state.

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Section: Resultsmentioning

confidence: 99%

K-Edge Structure in Shock-Compressed Chlorinated Parylene

Bailie,

White,

Irwin

et al. 2023

Atoms

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“…The main idea of the first approach is solving the system of Thomas -Fermi equations [3] for each component of mixture (N substances) with the additional condition that the sum of components' volumes is equal to the volume of the whole system:…”

Section: Methodsmentioning

confidence: 99%

Modelling of the Thermodynamic Properties of the Plasma Mixture

S.¹

2021

Nelin. Dinam.

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Numerical modelling of the thermodynamic properties of plasma mixture is performed using the Thomas – Fermi model with two different approaches. For this purpose, a numerical algorithm, as well as program realization, is developed to solve the Thomas – Fermi equations with quantum-exchange corrections. For the first time a comparison between different methods for taking account of the heterogeneous composition of plasma is made and an algorithm for estimating the corrections for mixtures is developed.

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“…Note that the potential energy expressed via the Coulomb potential as well as the Ewald one and AAEP satisfies condition (32).…”

Section: Pressure Of Coulomb Systemsmentioning

confidence: 99%

“…In average atom models, where an atom or ion is confined within a spherical cell [30], the self-consistent electrostatic potential depends on both temperature and volume. This dependence originates significant difficulties in the calculation of the second derivatives of the free energy for the Thomas-Fermi model [31,32]. The assumed thermodynamic inconsistency in the Liberman model [33,34] is probably caused by the neglect of the self-consistent potential volume dependence when the virial theorem is applied.…”

Section: Introductionmentioning

confidence: 99%

Pressure of Coulomb systems with volume-dependent long-range potentials

Onegin,

Demyanov,

Levashov

2024

J. Phys. A: Math. Theor.

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In this work, we consider the pressure of Coulomb systems, in which particles interact via a volume-dependent potential (in particular, the Ewald potential and its angular-averaged version [J. Phys. A: Math. Theor. 55, 385202 (2022)]). We confirm that the expression for the virial pressure should be corrected in this case. We show that the corrected virial pressure coincides with the formula obtained by differentiation of free energy if the potential energy is a homogeneous function of particle coordinates and a cell length. As a consequence, we find out that the expression for the pressure in the recent paper by J. Liang et al. [J. Chem. Phys. 157, 144102 (2022)] is incorrect.

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TFmix: A high-precision implementation of the finite-temperature Thomas–Fermi model for a mixture of atoms

Cited by 5 publications

References 28 publications

K-Edge Structure in Shock-Compressed Chlorinated Parylene

K-Edge Structure in Shock-Compressed Chlorinated Parylene

Modelling of the Thermodynamic Properties of the Plasma Mixture

Pressure of Coulomb systems with volume-dependent long-range potentials

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