The melting line of the Weeks–Chandler–Andersen (WCA) system was recently determined accurately and compared to the predictions of four analytical hard-sphere approximations [Attia et al., J. Chem. Phys. 157, 034502 (2022)]. Here, we study an alternative zero-parameter prediction based on the isomorph theory, the input of which are properties at a single reference state point on the melting line. The two central assumptions made are that the harmonic-repulsive potential approximates the WCA potential and that pair collisions are uncorrelated. The new approach gives excellent predictions at high temperatures, while the hard-sphere-theory based predictions are better at lower temperatures. Supplementing the WCA investigation, the face-centered-crystal to fluid coexistence line is determined for a system of harmonic-repulsive particles and compared to the zero-parameter theories. The results indicate that the excellent isomorph-theory predictions for the WCA potential at higher temperatures may be partly due to a cancellation of errors between the two above-mentioned assumptions.
Skip Nav Destination
Article navigation
28 April 2023
Research Article|
April 25 2023
Comparing zero-parameter theories for the WCA and harmonic-repulsive melting lines Available to Purchase
Jeppe C. Dyre
;
Jeppe C. Dyre
(Funding acquisition, Methodology, Writing – review & editing)
Glass and Time, IMFUFA, Department of Science and Environment, Roskilde University
, P.O. Box 260, DK-4000 Roskilde, Denmark
Search for other works by this author on:
Ulf R. Pedersen
Ulf R. Pedersen
a)
(Conceptualization, Data curation, Methodology, Software, Writing – original draft, Writing – review & editing)
Glass and Time, IMFUFA, Department of Science and Environment, Roskilde University
, P.O. Box 260, DK-4000 Roskilde, Denmark
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Jeppe C. Dyre
Funding acquisition, Methodology, Writing – review & editing
Glass and Time, IMFUFA, Department of Science and Environment, Roskilde University
, P.O. Box 260, DK-4000 Roskilde, Denmark
Ulf R. Pedersen
Conceptualization, Data curation, Methodology, Software, Writing – original draft, Writing – review & editing
a)
Glass and Time, IMFUFA, Department of Science and Environment, Roskilde University
, P.O. Box 260, DK-4000 Roskilde, Denmark
a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 158, 164504 (2023)
Article history
Received:
February 22 2023
Accepted:
April 10 2023
Citation
Jeppe C. Dyre, Ulf R. Pedersen; Comparing zero-parameter theories for the WCA and harmonic-repulsive melting lines. J. Chem. Phys. 28 April 2023; 158 (16): 164504. https://doi.org/10.1063/5.0147416
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
Related Content
Comparing four hard-sphere approximations for the low-temperature WCA melting line
J. Chem. Phys. (July 2022)
The EXP pair-potential system. IV. Isotherms, isochores, and isomorphs in the two crystalline phases
J. Chem. Phys. (March 2020)
Models to predict configurational adiabats of Lennard-Jones fluids and their transport coefficients
J. Chem. Phys. (August 2024)
Freezing density scaling of transport coefficients in the Weeks–Chandler–Andersen fluid
J. Chem. Phys. (April 2024)
On the stability of surface-confined nanoporous molecular networks
J. Chem. Phys. (March 2015)