PETELSKI Andre Nicolai
congresos y reuniones científicas
EFFECT OF MOLECULAR INTERACTIONS BETWEEN SACCHARIDES RESIDUES ON STABILITY OF COLLOIDAL PARTICLES
ELISA INÉS BENITEZ; ANDRE NICOLAI PETELSKI; NÉLIDA MARÍA PERUCHENA; GLADIS LAURA SOSA
Congreso; 10th Triennial Congress of the World Association of Theoretical and Computational Chemists; 2014
World Association of Theoretical and Computational Chemists
From a physicochemical point of view a cloudy apple juice is a colloidal suspension. The continuous medium is a solution of pectin, sugars and malic acid, and the dispersed matter is mainly formed by cellular tissue comminuted during fruit processing. The particles are mainly composed of carbohydrates and proteins. During the production of clarified juices the native pectin must be enzymatically degraded since it complicates the clarification process. After juice depectinization, the negative part of a colloid which is not degraded; interact with the degraded part of other colloid. These interactions are attractive and generate agglomeration and finally the flocculation of particles. Nevertheless, after this treatment, still remain cellular tissue, that continue causes appreciable turbidity to the juice. A previous study has shown that particles are inherently stable and possess a high affinity for water. One possible explanation is that they are strongly hydrated by an immobilized water layer coating them. In order to understand the mechanism by which the particles remain in suspension, in this work we have simulated a small fragment of colloidal particle by Molecular Dynamic and studied their interaction with the solvent (Figure 1). This fragment consists of 4 b-D-galactopiranosyl unit (backbone) and a disaccharide formed by b-D-galactopiranosyl unit and a-L-arabinofuranosyl unit (side-chain). MD simulations were performed with Amber 11, and the interactions intra-fragments were analyzed by the Quantum Theory of Atoms In Molecules (QTAIM) of Bader. The wave function was obtained at the B3LYP/6-31G* level of theory.