Influence of Variable Molecular Diameters on Vibrational-Electronic State-Specific Transport Coefficients

Standard

Influence of Variable Molecular Diameters on Vibrational-Electronic State-Specific Transport Coefficients. / Истомин, Владимир Андреевич ; Кустова, Елена Владимировна.

In: Chemical Physics, Vol. 599, 112863, 01.11.2025.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{1753d8d6dd2e4834a5f5ce5b55b4b74e,

title = "Influence of Variable Molecular Diameters on Vibrational-Electronic State-Specific Transport Coefficients",

abstract = "Detailed vibrational–electronic and simplified electronic state-to-state approaches for transport properties of non-equilibrium high-temperature flows are developed using the generalized Chapman–Enskog method. The algorithm for the transport coefficients calculation takes into account variable collision diameters of excited species. Effective diameters of atoms and molecules in different electronic and vibrational states are evaluated using the Slater, Hirschfelder and Tietz-Hua models; the latter two models yield similar results for molecules at the ground electronic state. At temperatures above 10000 K, a noticeable effect of increasing collision diameters on the state-specific transport coefficients is found, especially in case of non-equilibrium distributions over internal states.",

keywords = "Collision diameter, Kinetic theory, State-to-state model, Transport properties",

author = "Истомин, {Владимир Андреевич} and Кустова, {Елена Владимировна}",

year = "2025",

month = nov,

day = "1",

doi = "10.1016/j.chemphys.2025.112863",

language = "English",

volume = "599",

journal = "Chemical Physics",

issn = "0301-0104",

publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Influence of Variable Molecular Diameters on Vibrational-Electronic State-Specific Transport Coefficients

AU - Истомин, Владимир Андреевич

AU - Кустова, Елена Владимировна

PY - 2025/11/1

Y1 - 2025/11/1

N2 - Detailed vibrational–electronic and simplified electronic state-to-state approaches for transport properties of non-equilibrium high-temperature flows are developed using the generalized Chapman–Enskog method. The algorithm for the transport coefficients calculation takes into account variable collision diameters of excited species. Effective diameters of atoms and molecules in different electronic and vibrational states are evaluated using the Slater, Hirschfelder and Tietz-Hua models; the latter two models yield similar results for molecules at the ground electronic state. At temperatures above 10000 K, a noticeable effect of increasing collision diameters on the state-specific transport coefficients is found, especially in case of non-equilibrium distributions over internal states.

AB - Detailed vibrational–electronic and simplified electronic state-to-state approaches for transport properties of non-equilibrium high-temperature flows are developed using the generalized Chapman–Enskog method. The algorithm for the transport coefficients calculation takes into account variable collision diameters of excited species. Effective diameters of atoms and molecules in different electronic and vibrational states are evaluated using the Slater, Hirschfelder and Tietz-Hua models; the latter two models yield similar results for molecules at the ground electronic state. At temperatures above 10000 K, a noticeable effect of increasing collision diameters on the state-specific transport coefficients is found, especially in case of non-equilibrium distributions over internal states.

KW - Collision diameter

KW - Kinetic theory

KW - State-to-state model

KW - Transport properties

UR - https://www.mendeley.com/catalogue/bfadf98b-ffbe-37db-b195-b2bb2c6fa1c2/

U2 - 10.1016/j.chemphys.2025.112863

DO - 10.1016/j.chemphys.2025.112863

M3 - Article

VL - 599

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

M1 - 112863

ER -

ID: 138448631