Determination of the thermal conductivity of argon and nitrogen over a wide temperature range through data evaluation and shock-tube experiments

Hoshino, Takao; Mito, Kazuyuki; Nagashima, Akira; Miyata, Motoyuki

doi:10.1007/bf00502397

Cited by 39 publications

(10 citation statements)

References 21 publications

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“…Available experimental results for thermal conductivity (Figure , panel b), though matching at low temperatures, are quite spread at higher temperatures. The values calculated on the ILJ intermolecular PES agree very well at the lowest temperature and closely match the experimental data of refs and , being smaller than the experiments of refs and , at high T values. Note that in the calculation of thermal conductivity, the neglection of higher-order terms in the Wang Chang–Uhlenbeck theory might reflect on the high-temperature values.…”

Section: Effect Of Intramolecular Potential On V–v and V–t/r Rates An...supporting

confidence: 87%

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Improved Quantum–Classical Treatment of N₂–N₂ Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets

Hong,

Storchi,

Sun

et al. 2023

J. Chem. Theory Comput.

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In this study, complete ( i.e. , including all vibrational quantum numbers in an N 2 vibrational ladder) data sets of vibration-to-vibration and vibration-to-translation rate coefficients for N 2 –N 2 collisions are explicitly computed along with transport properties (shear and bulk viscosity, thermal conductivity, and self-diffusion) in the temperature range 100–9000 K. To reach this goal, we improved a mixed quantum–classical (MQC) dynamics approach by lifting the constraint of a Morse treatment of the vibrational wave function and intramolecular potential and permitting the use of more realistic and flexible representations. The new formulation has also allowed us to separately analyze the role of intra- and intermolecular potentials on the calculated rates and properties. Ab initio intramolecular potentials are indispensable for highly excited vibrational states, though the Morse potential still gives reasonable values up to v = 20. An accurate description of the long-range interaction and the van der Waals well is a requisite for the correct reproduction of qualitative and quantitative rate coefficients, particularly at low temperatures, making physically meaningful analytical representations still the best choice compared to currently available ab initio potential energy surfaces. These settings were used to directly compute the MQC rates corresponding to a large number of initial vibrational quantum numbers, and the missing intermediate values were predicted using a machine learning technique ( i.e. , the Gaussian process regression approach). The obtained values are reliable in the wide temperature range employed and are therefore valuable data for many communities dealing with nonlocal thermal equilibrium conditions in different environments.

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Section: Effect Of Intramolecular Potential On V–v and V–t/r Rates An...supporting

confidence: 87%

“…(b) Thermal conductivity. Experimental data of refs − and the DMS results are also reported. (c) Self-diffusion coefficient.…”

Section: Effect Of Intramolecular Potential On V–v and V–t/r Rates An...mentioning

confidence: 99%

Improved Quantum–Classical Treatment of N₂–N₂ Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets

Hong,

Storchi,

Sun

et al. 2023

J. Chem. Theory Comput.

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“…1a), the inner vapour pressure has two main components: argon partial pressure (about 1.1 atm) and Cd partial pressure that, in case of a Te-deviated charge, is expected to be a few hundreds millibars. In these conditions, thermal conductivity of boron oxide is expected to be about 50 times higher than the thermal conductivity of the vapours 22 and twice as high as that of the CZT melt. 9 Moreover, the vapour phase above the melt is surely characterized by a strong convection whose action on the melt is difficult to predict, and which is shielded by the boron oxide layer.…”

Section: Resultsmentioning

confidence: 99%

Control of the interface shape in vertical Bridgman grown CdZnTe crystals for X-ray detector applications

et al. 2012

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Several 2 inch CdZnTe crystals have been grown by the Vertical Bridgman technique and growth interface shape has been studied by photoluminescence mapping. The results show that it is possible to obtain a convex interface shape for the whole crystal by the combined use of a highly thermally conductive ampoule support and an element covering melt top, with higher thermal conductivity than the CdZnTe melt preventing the direct contact of melt and vapour.

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“…where N is the coordination number and L is the ratio of a constant and power particle diameter. The constant value depends on the shielding gas type; for argon, it is equal to 5.4 x 10-4 m-1 while k g is given by the following formula [76]:…”

Section: Modeling Of Materials Propertiesmentioning

confidence: 99%

Understanding powder bed fusion additive manufacturing phenomena via numerical simulation

Ferro

Berto

Romanin

2020

Frattura Ed Integrità Strutturale

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The increasing interest in additively manufactured metallic parts from industry has issued a formidable challenge to the academic and scientific world that is asked to design new alloys, optimize process parameters and geometry as well as guarantee the reliability of a new generation of loadbearing components. Unfortunately, understanding the interaction between different phenomena associated to metal-additive manufacturing processes is a very difficult task. In this scenario, numerical modelling emerges as a valid technique to face problems related to the influence of process parameters on metallurgical and mechanical properties of additively manufactured components. This contribution is aimed at summarizing the most important outcomes about metal-additive manufacturing process obtained via numerical simulation with particular reference to powder bed fusion techniques. The fundamentals of additive manufacturing numerical simulation will be also explained in detail. Thermal, metallurgical as well as mechanical aspects are covered.

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Determination of the thermal conductivity of argon and nitrogen over a wide temperature range through data evaluation and shock-tube experiments

Cited by 39 publications

References 21 publications

Improved Quantum–Classical Treatment of N₂–N₂ Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets

Improved Quantum–Classical Treatment of N₂–N₂ Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets

Control of the interface shape in vertical Bridgman grown CdZnTe crystals for X-ray detector applications

Understanding powder bed fusion additive manufacturing phenomena via numerical simulation

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Determination of the thermal conductivity of argon and nitrogen over a wide temperature range through data evaluation and shock-tube experiments

Cited by 39 publications

References 21 publications

Improved Quantum–Classical Treatment of N2–N2 Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets

Improved Quantum–Classical Treatment of N2–N2 Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets

Control of the interface shape in vertical Bridgman grown CdZnTe crystals for X-ray detector applications

Understanding powder bed fusion additive manufacturing phenomena via numerical simulation

Contact Info

Product

Resources

About

Improved Quantum–Classical Treatment of N₂–N₂ Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets

Improved Quantum–Classical Treatment of N₂–N₂ Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets