Exact ODE Framework for Classical and Quantum Corrections for the Lennard-Jones Second Virial Coefficient
The second virial coefficient (SVC) of the Lennard-Jones fluid is a cornerstone of molecular theory, yet its calculation has traditionally relied on the complex integration of the pair potential. This work introduces a fundamentally different approach by reformulating the problem in terms of ordinary differential equations (ODEs). For the classical component of the SVC, we generalize the confluent hypergeometric and Weber-Hermite equations. For the first quantum correction, we present entirely new ODEs and their corresponding exact-analytical solutions. The most striking result of this framework is the discovery that these ODEs can be transformed into Schrödinger-like equations. The classical term corresponds to a harmonic oscillator, while the quantum correction includes additional inverse-power potential terms. This formulation not only provides a versatile method for expressing the virial coefficient through a linear combination of functions (including Kummer, Weber, and Whittaker functions) but also reveals a profound and previously unknown mathematical structure underlying a classical thermodynamic property.
Authors
- Celia Martínez-Lázaro (ORCID: https://orcid.org/0000-0001-7132-4916)
- Antonio Estrada (ORCID: https://orcid.org/0000-0002-0864-1262)
- Alfredo González-Calderón (ORCID: https://orcid.org/0000-0003-4692-8800)
- Jesús Horacio Hernández Anguiano (ORCID: https://orcid.org/0000-0001-5433-0986)
- Jorge Adrián Perera-Burgos (ORCID: https://orcid.org/0000-0002-1961-151X)
- Yanmei Li (ORCID: https://orcid.org/0000-0001-6988-6776)
- Zixuan Zhao
Institutions
- Universidad de Guanajuato (MX)
- Universidad Autónoma de Guerrero (MX)
- Center for Engineering and Industrial Development (MX)
- Northeastern University (CN)
Publication Details
- Journal
- Entropy
- Published
- 2025-10-11
- DOI
- https://doi.org/10.3390/e27101059
- Citations
- 1
- Primary Topic
- Phase Equilibria and Thermodynamics
- Type
- article
- Field-Weighted Citation Impact
- 0.67