DESENVOLVIMENTO E VALIDAÇÃO DO <i>SOFTWARE ADSORPTION KINETICS CALCULATION</i> (AKC) PARA CÁLCULOS DE PARÂMETROS CINÉTICOS DE ADSORÇÃO

Rodrigues, Karinna Gomes Oliveira; Baliza, Patrícia X.; Castro, Douglas A.; Leal, Paulo Vitor Brandão; Pereira, Douglas Henrique

doi:10.21577/0100-4042.20250041

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Nota Técnica • Quím. Nova 48 (3) • 2025 • https://doi.org/10.21577/0100-4042.20250041 copiar

DESENVOLVIMENTO E VALIDAÇÃO DO SOFTWARE ADSORPTION KINETICS CALCULATION (AKC) PARA CÁLCULOS DE PARÂMETROS CINÉTICOS DE ADSORÇÃO

DEVELOPMENT AND VALIDATION OF THE ADSORPTION KINETICS CALCULATION (AKC) SOFTWARE FOR ADSORPTION KINETIC PARAMETERS CALCULATIONS

Autoria SCIMAGO INSTITUTIONS RANKINGS

The study of adsorption kinetics has been gaining ground, due to the fact that adsorption is an operation used in several areas, which drives the development of software for calculating kinetic parameters. In this context, the work aims to develop and validate a free software, with an intuitive interface and easy operation, for processing adsorption kinetic analysis data. The Adsorption Kinetics Calculation (AKC) software was developed in Java language, using Apache Netbeans IDE (integrated development environment) and has three kinetic equations implemented in a non-linear way: pseudo-first order, pseudo-second order and intraparticle diffusion implemented and also generates the parameters statistical coefficient of determination (R²) and ARE (average relative error). The software was successful in programming the algorithms, because the parameter values (Qe and C) were similar to the experimental values and the error values (R² and ARE) were within those predicted by the literature. The software has the ability to plot the results and all results showed reliability in the data generated, and it can be concluded that it is validated and ready to be made available for users to use in their research.

Keywords:
AKC software; adsorption; kinetic models; calculations; computational chemistry

Modelo cinético pseudo primeira ordem não linear
	Qe			K			R²			ERM
	∑Plot	AKC	Math.	∑Plot	AKC	Math.	∑Plot	AKC	Math.	∑Plot	AKC	Math.
CTA-02	32,2899	32,2899	32,2899	1,3386	1,3386	1,3386	0,5204	0,5204	0,5204	0,1500	0,1500	0,1500
CTA-03	33,0683	33,0683	33,0683	1,3108	1,3108	1,3108	0,3781	0,3781	0,3781	0,1919	0,1919	0,1919
CDMSO	38,1227	38,1226	38,1226	1,5751	1,5904	1,5904	0,2776	0,2719	0,2718	0,1881	0,1868	0,1868
CTP	31,7281	31,7281	31,7281	1,2138	1,2138	1,2138	0,5192	0,5192	0,5192	0,1716	0,1716	0,1716
Modelo cinético pseudo segunda ordem não linear
	Qe			K			R²			ERM
	∑Plot	AKC	Math.	∑Plot	AKC	Math.	∑Plot	AKC	Math.	∑Plot	AKC	Math.
CTA-02	32,4704	32,4704	32,4704	0,2061	0,2061	0,2061	0,5482	0,5482	0,5482	0,1536	0,1536	0,1536
CTA-03	33,3979	33,3979	33,3979	0,1402	0,1402	0,1402	0,6979	0,6979	0,6979	0,1538	0,1533	0,1533
CDMSO	38,4116	38,4116	38,4116	0,1897	0,1897	0,1897	0,6262	0,6262	0,6262	0,1493	0,1494	0,1494
CTP	31,9575	31,9575	31,9575	0,1314	0,1314	0,1314	0,6834	0,6834	0,6834	0,1254	0,1320	0,1320
Modelo cinético difusão de intrapartícula
	C			k_dif			R²			ERM
	∑Plot	AKC	Math.	∑Plot	AKC	Math.	∑Plot	AKC	Math.	∑Plot	AKC	Math.
CTA-02	32,0062	32,0062	32,0062	0,0081	0,0081	0,0081	0,0102	0,0102	0,0102	0,2193	0,2194	0,2193
CTA-03	32,2949	32,2949	32,2949	0,0508	0,0508	0,0508	0,2564	0,2564	0,2564	0,2732	0,2731	0,2731
CDMSO	37,3523	37,3523	37,3523	0,0552	0,0552	0,0552	0,4751	0,4751	0,4751	0,1577	0,1576	0,1576
CTP	30,9712	30,9712	30,9712	0,0417	0,0417	0,0417	0,1535	0,1535	0,1535	0,3038	0,3038	0,3038

Sociedade Brasileira de Química Instituto de Química, Universidade Estadual de Campinas (Unicamp), CP6154, 13083-0970 - Campinas - SP - Brazil
E-mail: quimicanova@sbq.org.br

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[1] *e-mail: douglasdhp@ita.br doug@uft.edu.br