On the binary diffusion coefficients of n-alkanes in He/N2

Liu, Ying; Gui, Yuxin; You, Xiaoqing

doi:10.1016/j.combustflame.2023.112795

Cited by 3 publications

(1 citation statement)

References 60 publications

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“…In recent years, transport parameters have attracted the attention of many researchers. ,− The accurate prediction of transport parameters is as important as that of the accurate prediction of reaction rate constants for combustion simulation results. ,,, It is necessary to develop a general and accurate approach for constructing an intermolecular interaction force field and apply it to molecular simulations including, but not limited to, transport parameters calculation for the combustion species. Actually, the collision behavior between molecules determines the macroscopic transport behavior, which is closely related to the potential energy between molecules.…”

Section: Introductionmentioning

confidence: 99%

Transport Parameters for Combustion Species Based on cAMOEBA Polarizable Force Field

Lin

Wang

et al. 2023

J. Chem. Theory Comput.

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In this study, we report a simplified yet accurate general AMOEBA polarizable force field for combustion-interested molecular species, denoted as Combustion-AMOEBA or cAMOEBA. By eliminating the permanent atomic dipoles and quadrupoles, retaining the explicit polarization and defining the general atom types of each molecule species, including alkanes, alkenes, alkynes, alcohols, peroxides, and aldehydes, a simplified and general cAMOEBA force field was constructed and validated using the benchmark results obtained at the QCISD(T)/CBS level of theory. In this way, the tedious parametrization step for permanent atomic multipoles of each new molecule in the original AMOEBA (Poltype/MP2) force field could be avoided, hence providing the capability of accurate high-throughput calculation for a large number of molecules at lower computational cost. The averaged difference between the calculated transport parameters, σ and ε, for approximately 100 different molecules and four bath gases (He, Ne, Ar, and N2) using cAMOEBA and AMOEBA (Poltype/MP2) are of 0.09% and 1.27%, respectively, showing a good consistence of the general cAMOEBA force field with the original AMOEBA (Poltype/MP2) force field where the multipole force field parameters were obtained from quantum mechanical calculation for each small molecule. Our results also indicated that the Lorentz-Berthelot combination rule was more applicable than Waldman-Hagler for obtaining the molecular Lennard-Jones parameters of pure gases from one bath gas, while the Waldman-Hagler combination rule was better for obtaining such parameters from all four bath gases. The pure gas parameters obtained using cAMOEBA can be applied to develop high quality transport property database for combustion modeling.

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Section: Introductionmentioning

confidence: 99%

Transport Parameters for Combustion Species Based on cAMOEBA Polarizable Force Field

Lin

Wang

et al. 2023

J. Chem. Theory Comput.

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Binary diffusion coefficient of methyl decanoate and its impact on non-premixed flame extinction: A molecular dynamics study

Yang,

Tao,

Zhang

2024

Combustion and Flame

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Theoretical Study of Maxwell-Stefan Binary Diffusion Coefficients of n -alkanes-N ₂ at High Densities

Li,

You

2024

Combustion Science and Technology

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On the binary diffusion coefficients of n-alkanes in He/N2

Cited by 3 publications

References 60 publications

Transport Parameters for Combustion Species Based on cAMOEBA Polarizable Force Field

Transport Parameters for Combustion Species Based on cAMOEBA Polarizable Force Field

Binary diffusion coefficient of methyl decanoate and its impact on non-premixed flame extinction: A molecular dynamics study

Theoretical Study of Maxwell-Stefan Binary Diffusion Coefficients of n -alkanes-N ₂ at High Densities

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On the binary diffusion coefficients of n-alkanes in He/N2

Cited by 3 publications

References 60 publications

Transport Parameters for Combustion Species Based on cAMOEBA Polarizable Force Field

Transport Parameters for Combustion Species Based on cAMOEBA Polarizable Force Field

Binary diffusion coefficient of methyl decanoate and its impact on non-premixed flame extinction: A molecular dynamics study

Theoretical Study of Maxwell-Stefan Binary Diffusion Coefficients of n -alkanes-N 2 at High Densities

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Theoretical Study of Maxwell-Stefan Binary Diffusion Coefficients of n -alkanes-N ₂ at High Densities