Refractory metals in molten salts: Theory and simulation of geometry, electronic structure, and electron transport

Abstract

On the behavior of single-particle dynamic properties of liquid Hg and other metals New sample levitation initiation and imaging techniques for the processing of refractory metals with an electrostatic levitator furnace Rev.

Investigation of the local structure of molten ThF4–LiF and ThF4–LiF–BeF2 mixtures by high-temperature X-ray absorption spectroscopy and molecular-dynamics simulation

“…This is a powerful illustration of the sensitivity of the medium-range-ordered networks to transport properties. In many previous reports (Dai et al, 2015;Dewan et al, 2013;Koslowski, 2000), the strong relationship between the structure and transport properties has also been researched. It is worth mentioning that EXAFS technique and ab initio MD simulations have proved powerful tools in resolving the short-to-medium-range order in highly disordered systems (Sheng et al, 2006;Smith et al, 2019;Witkowska et al, 2005Witkowska et al, , 2006.…”

Static and dynamic aspects of DNA charge transfer: a theoretical perspective

“…It can be interpreted as a nonretarded reaction field, which extends the linear combination of atomic orbitals (LCAO) approach to systems embedded in a polarizable environment. 56,57,59,87 In this work we use U ee ¼ 0.8 eV. 68 As the standard SSH model only describes hydrocarbons, a chemically specific modification is required to handle the heterocyclic nucleobases and intercalated molecules, which also contain nitrogen and oxygen atoms.…”

“…38,[41][42][43][44][45][46][47] Molecular approaches usually treat one nucleobase or one base pair as a single site, the dynamics of the resulting 1-D, chain-like Hamiltonian can be solved either for pure one-electron models, interacting Hamiltonians 48 or variants that permit trapping via a polaronic mechanism. Among the latter, concepts popular in physics like the Su-Schrieffer-Heeger model [49][50][51] or the attractive Hubbard model [52][53][54][55][56][57][58][59] feature as promising candidates. Calculations on a molecular level are frequently accompanied by quantum chemical computations on various degrees of sophistication in order to obtain the relevant energy parameters of Marcus' theory of charge transfer.…”

Monte Carlo simulation and thermodynamic integration applied to protein charge transfer

“…Combining ΔG, λ, and the electronic donoracceptor coupling t, the charge transfer reaction rate can be estimated. Marcus' theory has been used to describe electron transfer reactions in systems as diverse as the paradigmatic Creutz-Taube-Cation, [10] DNA, [11] solids, [12] mixed valence molten salts, [13] or proteins, [14] a list which is far from complete.…”