Energy Landscapes in Chemical Reactions and Transport

被引:0
|
作者
Weitzel, Karl-Michael [1 ]
机构
[1] Philipps Univ Marburg, Fachbereich Chem, D-35032 Marburg, Germany
关键词
Reaction Kinetics; Transport; ab initio molecular dynamics; Nernst-Planck Poisson Theory; Fermi Level; MOLECULAR-DYNAMICS; ION TRANSPORT; FEMTOSECOND ISOMERIZATION; SELF-REACTIONS; AC CONDUCTION; DIFFUSION; STATE; GLASS; PHOTOISOMERIZATION; RELAXATION;
D O I
10.1002/cphc.202400877
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Both, molecular chemical reactions and transport of atoms in solid media are determined by the energy landscape in which the seemingly different processes take place. Chemical reactions can be described as cooperative translocation of two chemical entities on a common potential energy surface. Transport of atoms in a solid can be envisaged as the translocation of a single particle in the potential energy landscape of all other particles constituting the solid. The goal of this manuscript is to demonstrate common grounds but also distinct differences in the physico-chemical processes, their experimental quantification and their theoretical modelling. This work will span the range from the historical foundations all the way to the current challenges. While scientists at the beginning of the 20th century where commonly active in both fields, e. g., Wilhelm Jost has pioneered and shaped the field of transport in solids and reaction kinetics in Germany, the fields have drifted apart for the last 50 decades. It is now time to bring the fields together again. Ultimately, it is suggested that knowledge gained in the field of transport may in fact stimulate advancement in the field of molecular reactivity and vice versa. Here, the energy landscapes are pivotal for knowledge-based advancement.
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页数:13
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