Universität zu Köln

Mausbach, Peter, Fingerhut, Robin and Vrabec, Jadran ORCID: 0000-0002-7947-4051 (2022). Thermodynamic metric geometry and the Fisher-Widom line of simple fluids. Phys. Rev. E, 106 (3). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2470-0053

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Abstract

Two boundary lines are frequently discussed in the literature, separating state regions dominated by repulsion or attraction. The Fisher-Widom line indicates where the longest-range decay of the total pair correlation function crosses from monotonic to exponentially damped oscillatory. In the context of thermodynamic metric geometry, such a transition exists where the Ricci curvature scalar vanishes, R = 0. To establish a possible relation between these two lines, R is worked out for four simple fluids. The truncated and shifted Lennard-Jones, a colloid-like and the square-well potential are analyzed to investigate the influence of the repulsive nature on the location of the R = 0 line. For the longer-ranged Lennard-Jones potential, the influence of the cutoff radius on the R = 0 line is studied. The results are compared with literature data on the Fisher-Widom line. Since such data are rare for the longer-ranged Lennard-Jones potential, dedicated simulations are carried out to determine the number of zeros of the total correlation function, which may provide approximate information about the position of the FisherWidom line. An increase of the repulsive strength toward hard sphere interaction leads to the disappearance of the R = 0 line in the fluid phase. A rising attraction range results in the nonexistence of the Fisher-Widom line, while it has little effect on the R = 0 line as long as it is present in the fluid state.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Mausbach, Peter UNSPECIFIED UNSPECIFIED UNSPECIFIED Fingerhut, Robin UNSPECIFIED UNSPECIFIED UNSPECIFIED Vrabec, Jadran UNSPECIFIED orcid.org/0000-0002-7947-4051 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-665149
DOI:	10.1103/PhysRevE.106.034136
Journal or Publication Title:	Phys. Rev. E
Volume:	106
Number:	3
Date:	2022
Publisher:	AMER PHYSICAL SOC
Place of Publication:	COLLEGE PK
ISSN:	2470-0053
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language MOLECULAR SIMULATION TOOL; KIRKWOOD-BUFF INTEGRALS; PAIR CORRELATION-FUNCTION; EQUATION-OF-STATE; PERTURBATION-THEORY; AQUEOUS-SOLUTIONS; DECAY; MS2 Multiple languages Physics, Fluids & Plasmas; Physics, Mathematical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/66514