Molecular Modeling of Ammonium, Calcium, Sulfur, and Sodium Lignosulphonates in Acid and Basic Aqueous Environments

• Published in: Brazilian journal of physics Vol. 45; no. 6; pp. 567 - 574
• Main Authors: Salazar Valencia, P. J., Bolívar Marinez, L. E., Pérez Merchancano, S. T.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.12.2015
• Subjects: Atomic Physics; Physics; Physics and Astronomy; Computational chemistry; Semiempirical methods; Lignosulphonates
• ISSN: 0103-9733; 1678-4448
• DOI: 10.1007/s13538-015-0364-5

Lignosulphonates (LS), also known as lignin sulfonates or sulfite lignin, are lignins in sulfonated forms, obtained from the “sulfite liquors,” a residue of the wood pulp extraction process. Their main utility lies in its wide range of properties, they can be used as additives, dispersants, binders, fluxing, binder agents, etc. in fields ranging from food to fertilizer manufacture and even as agents in the preparation of ion exchange membranes. Since they can be manufactured relatively easy and quickly, and that its molecular size can be manipulated to obtain fragments of very low molecular weight, they are used as transport agents in the food industry, cosmetics, pharmaceutical and drug development, and as molecular elements for the treatment of health problems. In this paper, we study the electronic structural and optical characteristics of LS incorporating ammonium, sulfur, calcium, and sodium ions in acidic and basic aqueous media in order to gain a better understanding of their behavior and the very interesting properties exhibit. The studies were performed using the molecular modeling program HyperChem 5 using the semiempirical method PM3 of the NDO Family (neglect of differential overlap), to calculate the structural properties. We calculated the electronic and optical properties using the semiempirical method ZINDO / CI.