Driving forces, chemical reactions overview

Section I reviews the new concepts and applications of nanotechnology for catalysis. Chapter 1 provides an overview on how nanotechnology impacts catalyst preparation with more control of active sites, phases, and environment of actives sites. The values of catalysis in advancing development of nanotechnology where catalysts are used to facilitate the production of carbon nanotubes, and catalytic reactions to provide the driving force for motions in nano-machines are also reviewed. Chapter 2 investigates the role of oxide support materials in modifying the electronic stmcture at the surface of a metal, and discusses how metal surface structure and properties influence the reactivity at molecular level. Chapter 3 describes a nanomotor driven by catalysis of chemical reactions. 

Overview Over the last few decades, quanmm chemistry has evolved into a predictive tool for the calculation of energy differences. Of equal importance as a driving force for chemical reactions is the entropy that has received less attention from the computational community. The predictive value of computed rate constants depends not only on the accuracy of the electronic structure calculations but also on the correct description of the molecular entropy, including anharmonic effects in the vibrational modes, which is subject of Section 7.3.1.3. 

In the theory of non-equilibrium thermodynamics all physico-chemical processes can be described by a combination of driving forces, X, and fluxes, J [6]. Table 1 gives an overview of the typical driving forces occurring in chemical processes. Note that there is a difference between the heat conduction, diffusion and electrical conduction on the one hand and chemical reaction on the other. This latter is a scalar quantity whereas the others are vectorial quantities. 

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