Scattering data, measured for rare gas-rare gas systems under high angular and energy resolution conditions, have been used to probe the reliability of a recently proposed interaction potential function, which involves only one additional parameter with respect to the venerable Lennard-Jones (LJ) model and is hence called Improved Lennard-Jones (ILJ). The ILJ potential eliminates most of the inadequacies at short- and long-range of the LJ model. Further reliability tests have been performed by comparing calculated vibrational spacings with experimental values and calculated interaction energies at short-range with those obtained from the inversion of gaseous transport properties. The analysis, extended also to systems involving ions, suggests that the ILJ potential model can be used to estimate the behavior of unknown systems and can help to assess the different role of the leading interaction components. Moreover, due to its simple formulation, the physically reliable ILJ model appears to be particularly useful for molecular dynamics simulations of both neutral and ionic systems.

Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations.

New combining rules are presented for calculating the van der Waals well parameterse andσ as well asC
6,C
8 andC
10 for the mixed rare gas systems from the corresponding values of the homogeneous dimers. The combining rules fore andσ are tested by comparison with the recent compilation of Aziz and found to be superior to the best previous combining rules selected by Aziz. Effective Born-Mayer repulsive potential parameters are determined from the model potential of Tang and Toennies and make possible the calculations of accurate potential curves for all combinations of rare gas atoms.

New Combining Rules for Well Parameters and Shapes of the van der Waals Potential of Mixed Rare Gas Systems

The XC (exchange-Coulomb) and the HFD (Hartree-Fock-dispersion) potential models for the interaction of two closed shell atoms are reviewed briefly. It is shown that while the original XC potential model (XC-1) does not lead to an optimal potential for the Xe-Xe interaction, two variants, XC-2 and XC-3, do lead to optimal interaction energies for this interaction as a function of the interatomic distance R . The three XC potentials, two HFD-B type potentials, and three other literature potentials are compared with respect to their predictive ability for various microscopic and (dilute gas) macroscopic properties of Xe. One of the HFD-B potentials, developed here, is a modification of the original HFD-B potential for Xe-Xe and this HFD-B2 potential, and the XC-3 potential, are apparently the most reliable representations of the two-body Xe-Xe interaction available. The two-bodypotentials are also used to help discuss the problems associated with the representation of many-body interactions in rare gas systems.

XC and HFD-B potential energy curves for Xe-Xe and related physical properties

This paper contains the background for a complete synthesis of all the properties-equilibrium as well as transport—of the five noble gases and of the 26 mixtures that can be formed with them. The synthesis is valid for the zero-density limit only, but covers the temperature range from absolute zero to the onset of ionization. The synthesis is based on a thorough revision of the two-parameter extended law of corresponding states of Kestin, Ro and Wakeham. The paper recalls the basis for the original corresponding-states principle, identifies the places at which experiment and the theory of statistical mechanics suggest deviations, and proceeds to remove them to a point where almost perfect agreement between calculation and a very large body of diverse experimental data is achieved, in the sense that deviations of experimental data from calculation are of the same order as the uncertainty in the best contemporary measurements. The basis of the revised corresponding-states principle is a set of five parameters which characterize each pair-interaction together with a fully consistent and asymptotically correct set of universal collision integrals and functionals that appear in the rigorous theory. These are reinforced with selected quantum-mechanical calculations applied in regions where they are significant.

Improved corresponding states principle for the noble gases

A simple accurate potential of the HFD-B form is presented which appears to be the best characterization of the Xe-Xe interaction to be constructed to date. It reproduces, within experimental error, such dilute gas macroscopic properties as virial coefficients, viscosities and thermal conductivities over a wide temperature range. It also predicts, within experimental error, such microscopic properties as differential cross sections, high energy beam data, the glory structure in the total cross sections and the vibrational spacings of the Xe dimer. Moreover, it predicts the binding energy of the solid at 0 K.

On the Xe-Xe potential energy curve and related properties

In a crossed supersonic beam apparatus measurements have been performed on the total cross section as a function of velocity in the thermal range for scattering of Ne, Ar, Kr and Xe by Ar, Kr and Xe. Apart from glory structure in the total cross section also ratios of absolute values of the non-glory total cross sections have been measured. For the analysis four quantities are introduced which are characteristic for the main aspects of total cross section data viz. the absolute value of the total cross section, the velocity dependence of the non-glory total cross section, the position of the glories and their amplitude. The four quantities are directly related to specific properties of the interaction. The various potentials proposed in the literature are tested correspondingly. The validity of combination rules for ϵ, rm and Qngl is examined. It is demonstrated that the long range noble gas interactions do not reduce to the same form.

Experimental total collision cross sections in the glory region for noble gas systems

The total scattering cross section as a function of velocity in the glory region can be accurately described semiclassically as the sum of an average part and an undulating part. In practice the velocity dependence of the average cross section is complicated because of contributions from different dispersion terms in the attractive part of the potential and eventually from repulsive terms as well. It is shown that the average cross section can be accurately retrieved from the data, without the assumption of a mathematical model for the potential, and that the retrieved values can be directly inverted to numerical values of the potential tail. The separated results for the undulating part yield numerical values for five of the usual glory parameters. The procedure is tested on simulated total cross section data showing several full glory oscillations, and the glory parameters and potential tail are reproduced to accuracies consistent with the graphical-numerical methods employed.

On the direct inversion of total scattering cross sections beyond the glory region

ABSTRACT The diglycolamide 2,2’-oxybis(N,N-di-n-decylpropanamide) (mTDDGA) is being studied as an extractant for actinides and lanthanides in the European Grouped Actinide Extraction (EURO-GANEX) process. The aim is the development of a more simplified process using a single extractant instead of a mixture of extractants used in the current EURO-GANEX process. This work presents solvent optimization studies of mTDDGA, with regards to the extraction characteristics of the different diastereomers of mTDGA and of mixed diastereomer solutions. Also radiolysis behavior has been studied by irradiation of solvent extraction systems in a gamma irradiation facility using 60Co. The availability of irradiated organic solutions made it possible to gain valuable insights into the plutonium loading capacity after gamma-irradiation of the solvent up to 445 kGy and to quantify degradation compounds. Solvent extraction characteristic of the major degradation compounds themselves were determined. Like other methylated diglycolamides, we found a remarkable difference in extraction of up to two orders of magnitude between the two diastereomers. High plutonium loading (36 g L−1) is feasible using this single extractant, even after absorbing a dose of 445 kGy. This remarkable observation is possibly promoted by the presence of the main degradation compound which extracts plutonium verywell.

https://www.tandfonline.com/doi/pdf/10.1080/07366299.2022.2125151?needAccess=true

Solvent Optimization Studies for a New EURO-GANEX Process with 2,2’-Oxybis(N,N-di-n-decylpropanamide) (mTDDGA) and Its Radiolysis Products

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Experimental total collision cross sections in the glory region for noble gas systems

On the direct inversion of total scattering cross sections beyond the glory region

Solvent Optimization Studies for a New EURO-GANEX Process with 2,2’-Oxybis(N,N-di-n-decylpropanamide) (mTDDGA) and Its Radiolysis Products