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Fluid Properties
Published in W. M. Haynes, David R. Lide, Thomas J. Bruno, CRC Handbook of Chemistry and Physics, 2016
W. M. Haynes, David R. Lide, Thomas J. Bruno
13.Cencek, W., Komasa, J., Przybytek, M., Mehl, J. B., Jeziorski, B., and Szalewicz, K., E ects of Aadiabatic, Relativistic, and Quantum Electrodynamics Interactions in Helium Dimer on ermophysical Properties of Helium, J. Chem. Phys., to be submitted (2011). 14. Bich, E., Millat, J., and Vogel, E., e Viscosity and ermal Conductivity of Pure Monatomic Gases from eir Normal Boiling Point up to 5000 K in the Limit of Zero Density and at 0.101325 MPa, J. Phys. Chem. Ref. Data 19, 1289, 1990.
Investigation on the Effect of Charge Injection from Non-Thermal Plasma on Soot Formation in Laminar Coflow Diffusion Flame
Published in Combustion Science and Technology, 2023
Yong Ren Tan, Yichen Zong, Maurin Salamanca, Jacob W. Martin, Jochen A. H. Dreyer, Jethro Akroyd, Wenming Yang, Markus Kraft
The helium dimer ion (He2+), being positively charged, may impact the formation of soot. This ion, as well as the excited species in the plasma, could influence soot through multiple routes: An ionic wind (Cha et al. 2002).Alter the fuel breakdown (pyrolysis) (Eliasson and Kogelschatz 1991; Lefkowitz et al. 2015).Increased oxidation (Ju and Sun 2015; Qi et al. 2023).Inhibit the PAH formation (Cha et al. 2002).Disrupt the primary particle aggregation (second mode) (Fialkov 1997).Modify the particle inception through ion-induced nucleation (first mode) (Bowal et al. 2019; Martin et al. 2018, 2019).
Efficient evaluation of three-centre two-electron integrals over London orbitals
Published in Molecular Physics, 2020
Since the error of the RI approximation is very much dependent on the quality of the auxiliary basis, larger errors may occur if auxiliary basis sets are used which are not particularly flexible. The singlet ground state of the helium dimer was used by Lange and coworkers [30] in order to demonstrate a type of chemical bond which they refer to as perpendicular paramagnetic bonding. This phenomenon was investigated at magnetic field strengths between and . Considering calculations in the un-aug-cc-pVTZ basis, which Lange and coworkers [30] used, and employing the d-aug-cc-pVTZ auxiliary basis set (which is uncontracted), the error of the RI approximation is up to 2 kJ/mol in the electronic energy and up to 0.1% for the trace of the electric quadrupole moment in this region.
Midbond basis functions for weakly bound complexes
Published in Molecular Physics, 2018
Figure 1 shows the interaction energy landscape for the helium dimer as a function of the first two MBF p-exponents. This demonstrates a butterfly-like bowl shape suggestive of a degree of convexity to the problem; there are, however substantially flat regions. The efficacy of the analytic optimisation is demonstrated, taking only five steps to reach a minimum, as compared with 20 for the standard BFGS procedure. The popular simplex algorithm takes 15 steps without converging, resulting in an erroneous negative exponent. This is symptomatic of the sensitivity of the MBFs to small changes in exponent in this instance, where the difference between (0.1, 0.5) and (0.2, 0.5) is over 30% of the interaction energy.