The use of molecular-statistical methods for the calculation of thermodynamic characteristics of adsorption for identification of organic compounds by gas chromatography–mass spectrometry

Abstract

The current state of research on the theoretical descrip-The current state of research on the theoretical description of adsorption in the Henry region by semiempirical molec-tion of adsorption in the Henry region by semiempirical molecular-statistical procedures, as applied to identification of organic ular-statistical procedures, as applied to identification of organic compounds in complex mixtures, is considered. Various compounds in complex mixtures, is considered. Various approaches to correcting the atom ± atom potential parameters approaches to correcting the atom ± atom potential parameters used to determine thermodynamic characteristics of adsorption used to determine thermodynamic characteristics of adsorption are compared. Examples of calculations involved in the chromato-are compared. Examples of calculations involved in the chromatographic and chromatography ± mass spectrometric identification graphic and chromatography ± mass spectrometric identification of model and real organic compounds including isomers are given. of model and real organic compounds including isomers are given. The bibliography includes 89 references The bibliography includes 89 references. .

Molecular statistical calculation of thermodynamic characteristics of adsorption of O-, S-, and Se-containing heteroadamantanes on graphitized thermal carbon black

“…25 For example, the conformational composition, separation on the GTC, and identification by chromatography coupled with mass spec trometry of stereoisomeric perhydrothioxanthenes, per hydroxanthenes, and perhydro 4 thia s indacenes have been studied earlier. 24,[33][34][35] Good agreement between the experimental and theoretically calculated TCA values (in particular, К 1,С and q -dif,1 ) for diverse stereoisomers was established 24,33-35 when the earlier 27,28 determined AAP parameters were used in the form of Eq.…”

“…26 In addition, a considerable amount of data on the values of the Buckingham-Corner po tential was accumulated for many atom organogens in various valence states, which allows one to perform molecular statistical calculations comparable with experiment for equilibrium ad sorption parameters of organic compounds on the graphite sur face. 25 The used values of the parameters С 1 , С 2 , В, and q for various atoms were taken from the literature data 26,28 and are listed in Table 1.…”

Experimental and molecular statistical study of alkyladamantane adsorption on graphitized thermal carbon black

“…28, 29 To establish geometry of selected alkylad amantanes, we also used the method of isostructural fragments, which was successful in the SMSAT performance. 30 Accepting that the state of adsorbate molecules on the GTCB surface is close to the state of a dimeric ideal gas, we calculated the Δ( …”

Mathematical Modelling in Analytical Chromatography: Problems and Solutions

“…The instrument proposed in the works [10,11] and most completely described in the monographs [6,7] presents the new nonlinear molecular and statistical (NMS) theory of adsorption in the Henry region, based on the theory of generalized charges (TGC), which was developed based on the general principles of quantum statistics [12][13][14]. Unlike the semiempirical methods based on the rough postulate of the additivity atom-atomic potentials [15][16][17], in TGC another summation rule was derived [18][19][20], because of which an acceptable accuracy of the description of interatomic and intermolecular interactions without using adjustable parameters was attained. The expression for the potential of van der Waals interactions, coinciding with the Lennard-Jones potential in shape and requiring no empirical parameters, was derived from TGC.…”