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Bridge functions in strongly coupled plasmas: theory, simulations and applications
KTH, School of Electrical Engineering and Computer Science (EECS), Electrical Engineering, Space and Plasma Physics.ORCID iD: 0000-0002-7310-3508
2021 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Strongly coupled or non-ideal plasmas are multi-component charged systems in which at least one species possesses an average interaction energy that is comparable or larger than its thermal energy. Non-ideal plasmas are naturally occurring in dense astrophysical objects (e.g. giant planet interiors) but also engineered in the laboratory (e.g. plasma discharges seeded with solid particulates). They are typically encountered in the liquid state, whose theoretical description is particularly challenging due to the lack of small parameters.  This thesis is focused on the development of a  novel theoretical approach for the accurate calculation of the structural and thermodynamic properties of plasma liquids. Apart from their inherent significance, these properties also constitute necessary input to advanced theories of dynamical correlations, collective excitations and transport coefficients. The theoretical approach is based on the integral equation theory framework, whose central quantity is the bridge function; an abstract object of diagrammatic analysis that is impossible to calculate or even approximate through virial-type expansions.  Here the bridge function is accurately determined by combining elements of the isomorph theory of R-simple liquids with indirect extractions from computer simulations. The unprecedented level of accuracy in both the structural and thermodynamic properties and the very low computational cost, render the approach the most efficient alternative to computer simulations of classical and quantum plasma liquids. Applications to collective modes and metastable properties are also discussed.

Abstract [sv]

Starkt kopplade eller icke-ideala plasma är flerkomponent system av laddade partiklar där minst ett partikelslag har en genomsnittlig interaktionsenergi som är jämförbar eller större än dess termiska energi. Icke-idealiska plasma förekommer naturligt i täta astrofysiska objekt (t.ex. jätteplaners interiörer) men är också konstruerade i laboratoriet (t.ex.  plasmaurladdningar med fasta partiklar). De påträffas vanligtvis i flytande tillstånd, vars teoretiska beskrivning är särskilt utmanande då det saknas små parametrar som kan användas för approximation.Denna avhandling är fokuserad på utvecklingen av en ny teoretisk metod för noggrann beräkning av plasmavätskors strukturella och termodynamiska egenskaper. Förutom deras inneboende betydelse utgör dessa egenskaper också nödvändig input till teorier om dynamiska korrelationer, kollektiva excitationer och transportkoefficienter. Det teoretiska tillvägagångssättet är baserat på det integralekvationsteoretiska ramverket, vars centrala kvantitet är bryggfunktionen; ett abstrakt objekt för diagrammatisk analys som är omöjligt att beräkna eller ens approximera genom expansioner av virialtyp. Här bestäms bryggfunktionen noggrant genom att kombinera element från isomorfteorin för R-enkla vätskor med indirekta extraktioner från datorsimuleringar. Den oöverträffade nivån av noggrannhet i både de strukturella och termodynamiska egenskaperna och den mycket låga beräkningskostnaden, gör metoden till det mest effektiva alternativet till datorsimuleringar av klassiska och kvantplasmavätskor. Tillämpningar på vågor och metastabila egenskaper diskuteras också.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2021. , p. xiv, 113
Series
TRITA-EECS-AVL ; 2021:74
National Category
Fusion, Plasma and Space Physics
Research subject
Physics, Theoretical Physics; Physics, Atomic, Subatomic and Astrophysics
Identifiers
URN: urn:nbn:se:kth:diva-304947ISBN: 978-91-8040-057-2 (print)OAI: oai:DiVA.org:kth-304947DiVA, id: diva2:1611886
Public defence
2021-12-10, Ångdomen, Osquars backe 31, Stockholm, 14:00 (English)
Opponent
Supervisors
Note

QC 20211117

Available from: 2021-11-17 Created: 2021-11-16 Last updated: 2022-06-25Bibliographically approved
List of papers
1. Isomorph-based empirically modified hypernetted-chain approach for strongly coupled Yukawa one-component plasmas
Open this publication in new window or tab >>Isomorph-based empirically modified hypernetted-chain approach for strongly coupled Yukawa one-component plasmas
2019 (English)In: Physics of Plasmas, ISSN 1070-664X, E-ISSN 1089-7674, Vol. 26, no 4, article id 043703Article in journal (Refereed) Published
Abstract [en]

Isomorph theory is employed in order to establish a mapping between the bridge function of Coulomb and Yukawa one-component plasmas. Within an exact invariance ansatz for the bridge functions and by capitalizing on the availability of simulation-extracted Coulomb bridge functions, an analytical Yukawa bridge function is derived which is inserted into the integral theory framework. In spite of its simplicity and computational speed, the proposed integral approach exhibits an excellent agreement with computer simulations of dense Yukawa liquids without invoking adjustable parameters. 

Place, publisher, year, edition, pages
AIP Publishing, 2019
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-252653 (URN)10.1063/1.5089663 (DOI)000466708400090 ()2-s2.0-85064396368 (Scopus ID)
Note

QC 20190610

Available from: 2019-06-10 Created: 2019-06-10 Last updated: 2022-06-26Bibliographically approved
2. Isomorph invariance and thermodynamics of repulsive dense bi-Yukawa one-component plasmas
Open this publication in new window or tab >>Isomorph invariance and thermodynamics of repulsive dense bi-Yukawa one-component plasmas
2019 (English)In: Physics of Plasmas, ISSN 1070-664X, E-ISSN 1089-7674, Vol. 26, no 5, article id 053705Article in journal (Refereed) Published
Abstract [en]

In numerous realizations of complex plasmas, dust-dust interactions are characterized by two screening lengths and are thus better described by a combination of Yukawa potentials. The present work investigates the static correlations and the thermodynamics of repulsive dense bi-Yukawa fluids based on the fact that such strongly coupled systems exhibit isomorph invariance. The strong virial-potential energy correlations are demonstrated with the aid of molecular dynamics simulations, an accurate analytical expression for the isomorph family of curves is obtained, and an empirical expression for the fluid-solid phase-coexistence line is proposed. The isomorph-based empirically modified hypernetted-chain approach, grounded on the ansatz of isomorph invariant bridge functions, is then extended to such systems and the resulting structural properties show an excellent agreement with the results of computer simulations. A simple and accurate closed-form expression is obtained for the excess internal energy of dense bi-Yukawa fluids by capitalizing on the compact parameterization offered by the Rosenfeld-Tarazona decomposition in combination with the Rosenfeld scaling, which opens up the energy route to thermodynamics.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2019
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-254174 (URN)10.1063/1.5100150 (DOI)000470877600073 ()2-s2.0-85066085294 (Scopus ID)
Note

QC 20190620

Available from: 2019-06-20 Created: 2019-06-20 Last updated: 2022-06-26Bibliographically approved
3. On the advanced integral equation theory description of dense Yukawa one-component plasma liquids
Open this publication in new window or tab >>On the advanced integral equation theory description of dense Yukawa one-component plasma liquids
2021 (English)In: Contributions to Plasma Physics, ISSN 0863-1042, E-ISSN 1521-3986, Vol. 61, no 1, article id e202000105Article in journal (Refereed) Published
Abstract [en]

Different advanced bridge function closures are utilized to investigate the structural and thermodynamic properties of dense Yukawa one-component plasma liquids within the framework of integral equation theory. The isomorph-based empirically modified hypernetted-chain, the variational modified hypernetted-chain, the Rogers-Young, and the Ballone-Pastore-Gall-Gazzillo approaches are compared at the level of thermodynamic properties, radial distribution functions, and bridge functions. The comparison, based on accuracy and computational speed, concludes that the two modified hypernetted-chain approaches are superior and singles out the isomorph-based variant as the most promising alternative to computer simulations of structural properties of dense Yukawa liquids. The possibility of further improvement through artificial crossover to exact asymptotic limits is studied. 

Place, publisher, year, edition, pages
Wiley, 2021
Keywords
Yukawa one-component plasma, bridge function, integral equation theory of liquids, isomorph theory, variational approach
National Category
Physical Chemistry
Identifiers
urn:nbn:se:kth:diva-284907 (URN)10.1002/ctpp.202000105 (DOI)000568858300001 ()2-s2.0-85090965406 (Scopus ID)
Note

QC 20250304

Available from: 2020-12-09 Created: 2020-12-09 Last updated: 2025-03-04Bibliographically approved
4. Theoretical Estimate of the Glass Transition Line of Yukawa One-Component Plasmas
Open this publication in new window or tab >>Theoretical Estimate of the Glass Transition Line of Yukawa One-Component Plasmas
2021 (English)In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 26, no 3, article id 669Article in journal (Refereed) Published
Abstract [en]

The mode coupling theory of supercooled liquids is combined with advanced closures to the integral equation theory of liquids in order to estimate the glass transition line of Yukawa one-component plasmas from the unscreened Coulomb limit up to the strong screening regime. The present predictions constitute a major improvement over the current literature predictions. The calculations confirm the validity of an existing analytical parameterization of the glass transition line. It is verified that the glass transition line is an approximate isomorphic curve and the value of the corresponding reduced excess entropy is estimated. Capitalizing on the isomorphic nature of the glass transition line, two structural vitrification indicators are identified that allow a rough estimate of the glass transition point only through simple curve metrics of the static properties of supercooled liquids. The vitrification indicators are demonstrated to be quasi-universal by an investigation of hard sphere and inverse power law supercooled liquids. The straightforward extension of the present results to bi-Yukawa systems is also discussed.

Place, publisher, year, edition, pages
MDPI AG, 2021
Keywords
glass transition, mode coupling theory, integral equation theory, Yukawa one-component plasmas, isomorph theory, quasi-universality
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-292380 (URN)10.3390/molecules26030669 (DOI)000615447300001 ()33525346 (PubMedID)2-s2.0-85100988424 (Scopus ID)
Note

QC 20210802

Available from: 2021-03-31 Created: 2021-03-31 Last updated: 2023-08-28Bibliographically approved
5. Description of longitudinal modes in moderately coupled Yukawa systems with the static local field correction
Open this publication in new window or tab >>Description of longitudinal modes in moderately coupled Yukawa systems with the static local field correction
2021 (English)In: Physics of Plasmas, ISSN 1070-664X, E-ISSN 1089-7674, Vol. 28, no 3, article id 034502Article in journal (Refereed) Published
Abstract [en]

In moderately coupled Yukawa fluids, longitudinal mode dispersion is determined by the competition between kinetic and potential effects. In a recent paper [S. Khrapak and L. Couedel, Phys. Rev. E 102, 033207 (2020)], a semi-phenomenological dispersion relation was constructed by the ad hoc addition of the Bohm-Gross kinetic term to the generalized instantaneous excess bulk modulus, which showed very good agreement with simulations. In this paper, a nearly identical dispersion relation is derived in a rigorous manner based on a dielectric formulation with static local field corrections. At moderate coupling, this formalism is revealed to be more accurate than other successful theoretical approaches.

Place, publisher, year, edition, pages
AIP Publishing, 2021
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-292960 (URN)10.1063/5.0044871 (DOI)000627441300001 ()2-s2.0-85102349786 (Scopus ID)
Note

QC 20210419

Available from: 2021-04-19 Created: 2021-04-19 Last updated: 2022-06-25Bibliographically approved
6. Structure and thermodynamics of two dimensional Yukawa liquids
Open this publication in new window or tab >>Structure and thermodynamics of two dimensional Yukawa liquids
2021 (English)In: Physical Review E. Statistical, Nonlinear, and Soft Matter Physics: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, ISSN 1063-651X, E-ISSN 1095-3787, Vol. 103, no 063205Article in journal (Refereed) Published
Abstract [en]

The thermodynamic and structural properties of two dimensional dense Yukawa liquids are studied with molecular dynamics simulations. The "exact" thermodynamic properties are simultaneously employed in an advanced scheme for the determination of an equation of state that shows an unprecedented level of accuracy for the internal energy, pressure and isothermal compressibility. The "exact" structural properties are utilized to formulate a novel empirical correction to the hypernetted-chain approach that leads to a very high accuracy level in terms of static correlations and thermodynamics.

Place, publisher, year, edition, pages
American Physical Society (APS), 2021
National Category
Fusion, Plasma and Space Physics
Identifiers
urn:nbn:se:kth:diva-298983 (URN)10.1103/PhysRevE.103.063205 (DOI)000661854400005 ()34271703 (PubMedID)2-s2.0-85108555648 (Scopus ID)
Note

QC 20210802

Available from: 2021-07-24 Created: 2021-07-24 Last updated: 2022-06-25Bibliographically approved
7. Testing the isomorph invariance of the bridge functions of Yukawa one-component plasmas
Open this publication in new window or tab >>Testing the isomorph invariance of the bridge functions of Yukawa one-component plasmas
2021 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 154, no 3, article id 034501Article in journal (Refereed) Published
Abstract [en]

It has been recently conjectured that bridge functions remain nearly invariant along phase diagram lines of constant excess entropy for the broad class of R-simple liquids. To test this hypothesis, the bridge functions of Yukawa systems are computed outside the correlation void with the Ornstein-Zernike inversion method employing structural input from ultra-accurate molecular dynamics simulations and inside the correlation void with the cavity distribution method employing structural input from ultra-long specially designed molecular dynamics simulations featuring a tagged particle pair. Yukawa bridge functions are revealed to be isomorph invariant to a very high degree. The observed invariance is not exact, however, since isomorphic deviations exceed the overall uncertainties.

Place, publisher, year, edition, pages
AIP Publishing, 2021
National Category
Physical Chemistry Control Engineering
Identifiers
urn:nbn:se:kth:diva-292475 (URN)10.1063/5.0036226 (DOI)000630464500001 ()33499616 (PubMedID)2-s2.0-85099738524 (Scopus ID)
Note

QC 20210412

Available from: 2021-04-12 Created: 2021-04-12 Last updated: 2022-06-25Bibliographically approved
8. Classical bridge functions in classical and quantum plasma liquids
Open this publication in new window or tab >>Classical bridge functions in classical and quantum plasma liquids
(English)Manuscript (preprint) (Other academic)
National Category
Fusion, Plasma and Space Physics
Identifiers
urn:nbn:se:kth:diva-304945 (URN)
Note

QC 20211117

Available from: 2021-11-16 Created: 2021-11-16 Last updated: 2022-06-25Bibliographically approved
9. Bridge functions of classical one-component plasmas
Open this publication in new window or tab >>Bridge functions of classical one-component plasmas
(English)Manuscript (preprint) (Other academic)
National Category
Fusion, Plasma and Space Physics
Identifiers
urn:nbn:se:kth:diva-304946 (URN)
Note

QC 20211117

Available from: 2021-11-16 Created: 2021-11-16 Last updated: 2022-06-25Bibliographically approved
10. Integral equation theory based dielectric scheme for strongly coupled electron liquids
Open this publication in new window or tab >>Integral equation theory based dielectric scheme for strongly coupled electron liquids
2021 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 155, no 13, p. 134115-134115Article in journal (Refereed) Published
Abstract [en]

In a recent paper, Lucco Castello et al. (arXiv:2107.03537) provided an accurate parameterization of classical one-component plasma bridge functions that was embedded in a novel dielectric scheme for strongly coupled electron liquids. Here, this approach is rigorously formulated, its set of equations is formally derived, and its numerical algorithm is scrutinized. A systematic comparison with available and new path integral Monte Carlo simulations reveals a rather unprecedented agreement especially in terms of the interaction energy and the long wavelength limit of the static local field correction.

Place, publisher, year, edition, pages
AIP Publishing, 2021
Keywords
Physical and Theoretical Chemistry, General Physics and Astronomy
National Category
Fusion, Plasma and Space Physics
Identifiers
urn:nbn:se:kth:diva-304944 (URN)10.1063/5.0065988 (DOI)000755473800004 ()34625000 (PubMedID)2-s2.0-85116876442 (Scopus ID)
Funder
Swedish National Space BoardSwedish Research Council
Note

QC 20220307

Available from: 2021-11-16 Created: 2021-11-16 Last updated: 2022-06-25Bibliographically approved

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