The distillation bottom product 5 comprises an amount of water of less than 0.5percent by weight.
The column 2 has a bottom temperature of less than 130° C. 1, this medium is, in accordance with the invention, fed via the pipe 1 to the first distillation column 2, after addition, via the pipe 3, of 0.6 g of pure sodium hydroxide, in the form of a concentrated solution, per kg of caprolactam. This medium comprises approximately 65percent by weight of caprolactam and exhibits the following purity characteristics Permanganate number (PNMnO4): 35 Content of volatile bases (NVB): 1.8 meq/kg UV number (NUV): 0.5 These characteristics are determined according to standardized procedures disclosed in Standard ISO 8660 for the permanganate number (PNMnO4), Standard ISO 8661 for the content of volatile bases (NVB) and Standard ISO 7059 for the UV number (NUV). The conditions for carrying out these treatments are disclosed in the abovementioned patents or patent applications and in particular in Patent Applications WO 98/05636 and FR 2 786 180. The resulting medium was treated by passing through an ion-exchange resin.
But they do not involved the behaviour of the electrons and thus MD cannot provide you information about ES properties, wave-functions, spin-orbital and non-adiabatic couplings along with the shown above H-transfer, dipole transition moments and more.Ī medium resulting from the cyclizing hydrolysis of an aminocapronitrile obtained by hemihydrogenation of adiponitrile was treated by hydrogenation before distillation (stripping) of the ammonia. Or MD is limited due to methodological limits to solve specific problems. Even in those methods the ES information is obtained due to quantum chemistry part of the mixed theory, not to MD-one. In this context you have quantum mechanics, not classical mechanics. Even in mixed - quantum classical dynamics where the nuclei are treated via Newton"s equation the electrons are treated via time-dependent Schr?dinger's equation.
But you need all this information to perform conclusions about CT (or H-transfer in your case). "MD" cannot give you information about the ES H-transfer, dipole transition moments (or differences GS/ES), and more. So that you have PESs as a function of atomic positions in 3D space. You cannot do this with MD simulations! Why? "MD" belongs to classical mechanics solving the Newton"s equation for the nuclei, not the Schroedinger's one.
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