Intermolecular potential parameters for transport property modeling of energetic organic molecules

Patidar, Lalit; Khichar, Mayank; Thynell, Stefan T.

doi:10.1016/j.combustflame.2018.11.026

Cited by 10 publications

(11 citation statements)

References 39 publications

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“…In recent studies, collision integrals have been used for analyzing diffusion [2] and the transport properties of equilibrium and non-equilibrium two-temperature plasmas [3][4][5][6][7] and of hypersonic flows [8][9][10], and also for modeling combustion [11,12].…”

Section: Introductionmentioning

confidence: 99%

High-Temperature Collision Integrals for m-6-8 and Hulburt–Hirschfelder Potentials

Buchowiecki

2022

Int J Thermophys

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This study is aimed to determine collision integrals for atoms interacting according to the m-6-8 and Hulburt–Hirschfelder potentials and analyze the differences between potentials. The precision of four significant digits was reached at all tested temperatures, and for high-temperature applications, six digits were calculated. The proposed method was tested on the Lennard-Jones potential and found to excellently agree with the recent high-quality data. In addition, the Hulburt–Hirschfelder potential was used for determining the collision integrals of the interaction of nitrogen atoms in the ground electronic state and compared with other known values. The calculations were performed using Mathematica computation system which can deal with singularities (so-called orbiting).

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Section: Introductionmentioning

confidence: 99%

High-Temperature Collision Integrals for m-6-8 and Hulburt–Hirschfelder Potentials

Buchowiecki

2022

Int J Thermophys

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“…13 In later studies, based on the exp/6 potential, the binary Lennard-Jones (L-J) transport parameters were derived for more molecular species. 6,22 With the continuous development of molecular mechanics, more accurate and transferable force field models have been introduced by incorporating more physics. For instance, by introducing the point multipole moments (up to quadrupoles) and inducible dipole model, the AMOEBA 23,24 (Atomic Multipole Optimized Energetics for Biomolecular Applications) force field can accurately describe the electrostatics for different environments (homo-or heterogeneous, low or high dielectric, nonpolar or highly polarized).…”

Section: Introductionmentioning

confidence: 99%

“…Knowledge of the combustion reaction mechanism is essential to the utilization of combustion. , Although the thermodynamic parameters and transport parameters of the reaction intermediates can be used to study combustion behavior, it is difficult to determine by experiments. − Thus, theoretical simulation methods become more important. In past studies, it has been reported that the combustion reaction behavior of hydrocarbons is closely related to transport parameters. ,− As the essence of transport is the collision energy transfer between highly vibrationally excited molecules, , while the collision energy transfer plays an important role in controlling the rates of single-molecule reactions and chemical activation reactions, it is crucial to model such energy transfer. − …”

Section: Introductionmentioning

confidence: 99%

Calculation of Transport Parameters Using ab initio and AMOEBA Polarizable Force Field Methods

Zhu

Wang

et al. 2021

J. Phys. Chem. A

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The transport properties of chemical species such as coefficients of diffusion, thermal conductivity, and viscosity have been widely used in combustion modeling. Lennard-Jones parameters fitted from the accurate intermolecular potential energy surfaces are crucial to obtain such information. Hence, a fast and accurate energy function is always desired for this purpose. In this study, the quality of a widely used polarizable force field AMOEBA was examined for the interaction between noble gases and nalkanes. First, the intermolecular energy was compared between AMOEBA, MP2/CBS, MP2/aug'-cc-pVDZ, and QCISD(T)/CBS. The root mean squared error of the original AMOEBA was 10.31 cm −1 against QCISD(T)/CBS for all conformations. This was comparable with the errors of 10.84 and 7.75 cm −1 for MP2/aug'-cc-pVDZ and MP2/CBS, respectively. Further optimizing the van der Waals parameters of noble gases, the error of the force field against QCISD(T)/CBS was reduced to 6.24 cm −1 , even better than the MP2/CBS results. Based on the optimized force field parameters, the intermolecular Lennard-Jones parameters were derived using the spherically averaged method and one-dimensional minimization method for a set of (n-alkanes, noble gases) pairs. The discrepancy of the one-dimensional minimization predicted Lennard-Jones collision rates from the tabulated values was typically within 10%, while it could be as large as 20−30% for the spherically averaged method. Additionally, the binary diffusion coefficients were calculated using the present Lennard-Jones parameters. In this case, the parameters derived from the spherically averaged method perform better. The mean unsigned error of the diffusion coefficients is usually within 5%, which is in good agreement with the experimental results. The results demonstrate that the AMOEBA force field can be used to generate the transport parameters systematically.

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“…The common a priori way to evaluate the collision diameter of a molecule is the study of intermolecular potentials using accurate quantum chemical calculations and subsequent proper averaging over orientations. ,,− However, calculations of this kind require vast computational effort, especially for large polyatomic structures, because, first, the correct consideration of intermolecular interactions demands the use of advanced electronic structure techniques and large (flexible) basis sets. , Second, it is necessary to find interparticle potentials for all possible mutual orientations of colliding partners.…”

Section: Introductionmentioning

confidence: 99%

“…It should be stressed that over the past decade, the revision and refinement of molecular transport properties specified mainly by collision diameter and electric properties (polarizability and, if present, dipole moment) for reacting flow simulations has received increasing attention in a wide range of problems, spanning gas-phase combustion, atmospheric chemistry, the formation of clusters and nanoparticles from the vapor phase, chemical vapor deposition, gas separation, and so forth. ,,,,,,,− …”

Section: Introductionmentioning

confidence: 99%

Molecular Collision Diameters and Electronic Polarizabilities: Inherent Relationship and Fast Evaluation

Loukhovitski

Sharipov

2021

J. Phys. Chem. A

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The collision diameter σ for a large set of molecular species is related to the static electronic polarizability αel. A remarkable correlation between these quantities conceptually similar to the analogous one previously identified for atoms is revealed. Our recommended model is the function σ(αel) = p 1 + p 2αel 1/3, where p 1 = 0.768 Å and p 2 = 2.168 are the fitting parameters providing the best overall match to the reference data for collision diameter (181 data points). The obtained correlation allows one to easily find the collision diameter of molecules from the known polarizability and vice versa. These findings can be useful for many applications, where there is a need for inexpensive assessments of the collision diameters or electronic polarizabilities, for example, when developing the transport property databases for modeling of chemically reacting flows.

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Intermolecular potential parameters for transport property modeling of energetic organic molecules

Cited by 10 publications

References 39 publications

High-Temperature Collision Integrals for m-6-8 and Hulburt–Hirschfelder Potentials

High-Temperature Collision Integrals for m-6-8 and Hulburt–Hirschfelder Potentials

Calculation of Transport Parameters Using ab initio and AMOEBA Polarizable Force Field Methods

Molecular Collision Diameters and Electronic Polarizabilities: Inherent Relationship and Fast Evaluation

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