화학공학소재연구정보센터
Journal of Chemical and Engineering Data, Vol.55, No.5, 1837-1841, 2010
Local Semiempirical Formulas for the Contact Values of the Singlet Distribution Functions of a Double Layer
The electrochemical double layer is an important practical and theoretical problem. Generally speaking, experiment gives valuable information about quantities that involve integrals of density and charge profiles, such as potential differences, but does not provide direct information about the profiles themselves. Computer simulations have given numerical information about these profiles. However, explicit expressions are useful in understanding these data. For some years, an exact expression for the contact value of total density profile of the ions in the double layer has been known, but until recently, an expression for the contact value of the more important charge profile has been lacking. A few years ago, a semiempirical local result for the charge profile that is valid at low electrode charge was proposed, and very recently, it was extended to higher electrode charge. This expression contains a parameter; the effect of varying this parameter is explored in this paper, and the results are compared with a large set of simulation data for the contact values of various profiles that we have accumulated in the past few years. The agreement of the semiempirical expression with our simulation results is excellent. The best values for this parameter are fairly close to the value suggested by theory.