6.2.2. Definition of Effective Properties 3064 6.3. Response Properties to Magnetic Fields 3066 6.3.1. Nuclear Shielding 3066 6.3.2. Indirect Spin−Spin Coupling 3067 6.3.3. EPR Parameters 3068 6.4. Properties of Chiral Systems 3069 6.4.1. Electronic Circular Dichroism (ECD) 3069 6.4.2. Optical Rotation (OR) 3069 6.4.3. VCD and VROA 3070 7. Continuum and Discrete Models 3071 7.1. Continuum Methods within MD and MC Simulations 3072

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Quantum mechanical continuum solvation models.

https://dc.engconfintl.org/cgi/viewcontent.cgi?article=1032&context=superalloys_ii

A critical review of high entropy alloys and related concepts

A modified SAFT equation of state is developed by applying the perturbation theory of Barker and Henderson to a hard-chain reference fluid. With conventional one-fluid mixing rules, the equation of state is applicable to mixtures of small spherical molecules such as gases, nonspherical solvents, and chainlike polymers. The three pure-component parameters required for nonassociating molecules were identified for 78 substances by correlating vapor pressures and liquid volumes. The equation of state gives good fits to these properties and agrees well with caloric properties. When applied to vapor−liquid equilibria of mixtures, the equation of state shows substantial predictive capabilities and good precision for correlating mixtures. Comparisons to the SAFT version of Huang and Radosz reveal a clear improvement of the proposed model. A brief comparison with the Peng−Robinson model is also given for vapor−liquid equilibria of binary systems, confirming the good performance of the suggested equation of state. ...

Perturbed-Chain SAFT: An Equation of State Based on a Perturbation Theory for Chain Molecules

An equation of state for associating liquids is presented as a sum of three Helmholtz energy terms: Lennard-Lones (LJ) segment (temperature-dependent hard sphere + dispersion), chain (increment due to chain formation), and association (increment due to association). This equation of state has been developed by extending Wertheim’s theory obtained from a resummed cluster expansion. Pure component molecules are characterized by segment diameter, segment-segment interaction energy, for example, Lennard-Jones u and E, and chain length expressed as the number of segments. There are also two association parameters, the association energy and volume, characteristic of each site-site pair. The agreement with molecular simulation data is shown to be excellent at all the stages of development for associating spheres, mixtures of associating spheres, and nonassociating chains. The model has been shown to reproduce experimental phase equilibrium data for a few selected real pure compounds.

New reference equation of state for associating liquids

https://scholars.cityu.edu.hk/files/27103119/High_entropy_alloy_challenges_and_prospects.pdf

High-entropy alloy: challenges and prospects

Note on the use of Zc as a third parameter with the corresponding states principle

This paper discusses the evaluation of the structural integrals which weight the contribution of various attraction pair potentials to mixture properties. These integrals are generated when pairwise attraction in a mixture is considered to be a first order perturbation on a mixture of nonattracting hard spheres. For pure components these integrals have the form ∫∞ 0 y 2-n g HS(y, ϱd 3) dy, where g HS is the pair distribution function for pure hard spheres of diameter d and y is the ratio r/d. This paper shows that the corresponding integral for the first order perturbation contribution of an i-j pair in a mixture can be evaluated to within about 3 per cent of its computer simulation value by means of an approximation given by ∫∞ 0 y 2-n g HS(y, ϱ ) dy. In this approximation, the term is a composition dependent average of the diameters of all constituents of the mixture, g HS is the pair distribution function for pure hard spheres with the pair interaction diameter dij , and y is the ratio r/dij ...

Thomas W. Leland

Papers

Note on the use of Zc as a third parameter with the corresponding states principle

Evaluation of structural integrals in the perturbation of hard sphere mixture properties by intermolecular attraction in mixtures

Negative Third Virial Coefficients