Theoretical studies on Lennard-Jones parameters of benzene and polycyclic aromatic hydrocarbons

You, Xiaoqing; Liu, Ying; Mo, Huangruii; Gui, Yuxin

doi:10.1039/d2fd00058j

Cited by 3 publications

(3 citation statements)

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“…The first reason could be that Jasper and Miller’s N 2 L-J parameters used to predict the coefficient were based on the full-dimensional trajectory approach that considers the entire potential energy surface of the molecule, while the ODMM used to determine the L-J parameters in this article considers only the one-dimensional potential energy surface of the molecule . The second reason may be that the results of the one-dimensional minimization are sensitive to the choice of bath gas, leading to greater uncertainty in D ij , as You et al proposed . It is worth noting that the results of using Ne as the bath gas is not discussed in this paper due to the absence of experimental values.…”

Section: Resultsmentioning

confidence: 99%

“…The diffusion coefficient is directly influenced by σ 2 . Notably, when we used the η–ξ method to fit the L-J parameters of C 4 H 10 +He and C 5 H 12 +He, the errors of the binary diffusion coefficients decreased from 12.03% and 18.98% to 6.16% and 5.75%, respectively, relative to the one-dimensional minimization method . The possible reason for this is that the one-dimensional minimum optimization method (ODMM) used to fit the molecular L-J parameters first calculates σ i and ε i for different orientations and then averages them.…”

Section: Resultsmentioning

confidence: 99%

“…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%

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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: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Transport Parameters for Combustion Species Based on cAMOEBA Polarizable Force Field

Lin

Wang

et al. 2023

J. Chem. Theory Comput.

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

Liu

Gui

You

2023

Combustion and Flame

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Statistical modeling of equilibrium phase transition in confined fluids

Auti,

Paul,

Hsu

et al. 2024

Phys. Rev. Research

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The phase transition of confined fluids in mesoporous materials deviates from that of bulk fluids due to the interactions with the surrounding heterogeneous structure. For example, adsorbed fluids in metal-organic-frameworks (MOFs) have atypical phase characteristics such as capillary condensation and higher-order phase transitions due to a strong heterogeneous field. Considering a many-body problem in the presence of a nonuniform external field, we model the host-guest and guest-guest interactions in MOFs. To solve the three-dimensional Ising model, we use the mean-field theory to approximate the guest-guest interactions and Mayer's f-functions to describe the host-guest interactions in a unit cell. Later, using Hill's theory of nanothermodynamics, we define differential thermodynamic functions to understand the distribution of intensive properties and integral thermodynamic functions to explain the phase transition in confined fluids. The investigation reveals a distinct behavior where fluids confined in larger pores undergo a discontinuous (first-order) phase transition, whereas those confined in smaller pores experience a continuous (higher-order) phase transition. Furthermore, it is observed that the free-energy barrier for low-density adsorbed fluid (LDAF) to high-density adsorbed fluid (HDAF) phase transitions is lower in confined fluids than in bulk fluids resulting in a lower condensation pressure relative to the bulk saturation pressure. Finally, the integral thermodynamic functions are succinctly presented in the form of a phase diagram, marking an initial step toward a more practical approach for understanding the phase behavior of confined fluids. Published by the American Physical Society 2024

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Theoretical studies on Lennard-Jones parameters of benzene and polycyclic aromatic hydrocarbons

Abstract: Lennard-Jones (L-J) parameters, i.e. collision diameter and well depth, of benzene and polycyclic aromatic hydrocarbons (PAHs) interacting with bath gases helium and nitrogen are studied theoretically in this work. The...

Cited by 3 publications

References 28 publications

Transport Parameters for Combustion Species Based on cAMOEBA Polarizable Force Field

Transport Parameters for Combustion Species Based on cAMOEBA Polarizable Force Field

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

Statistical modeling of equilibrium phase transition in confined fluids

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