Study of the dynamic in granular systems by numerical simulation using particle an...
| Full text | |
| Author(s): |
Moreno, Adrian
[1]
;
Jordana, Axel
[1]
;
Grillo, Renato
[2]
;
Fraceto, Leonardo F.
[3]
;
Jaime, Carlos
[1]
Total Authors: 5
|
| Affiliation: | [1] Univ Autonoma Barcelona, Dept Chem, Bellaterra 08193 - Spain
[2] Sao Paulo State Univ, Sch Engn, Dept Phys & Chem, BR-15385000 Sao Paulo - Brazil
[3] Sao Paulo State Univ, Inst Sci & Technol Sorocaba, Av Tres Marco 511, BR-18087180 Sao Paulo - Brazil
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS; v. 562, p. 220-228, FEB 5 2019. |
| Web of Science Citations: | 0 |
| Abstract | |
Several modified release nanoformulations have been developed for pesticides to improve their physicochemical stability as well as to reduce their toxicity and bioavailability in the environment and human health. Nevertheless, studies related to the molecular interactions of pesticides with nanocarriers are scarce, although the study of the molecular interactions of nanoparticles with pesticides is important to correlate with the nanoparticle structure and biological activity. Thus, the goal of this study is to gain insights on the molecular interactions between a model of nanoparticles (chitosan/tripolyphosphate, CH/TPP) and the herbicide paraquat (PQ). The system was defined using a very simple Coarse-Grained model where sets of atoms having similar properties are replaced by beads (or pearls). Several dissipative particle dynamics (DPD) simulations with different PQ concentrations were initially performed to find the conditions for breaking the triple interaction. All simulations yielded strong CH/TPP/PQ interactions, and the introduction of a new type of bead for distinguishing between the CH nitrogen atoms and the PQ nitrogen atoms appeared to be necessary. Design of experiments was used for finding reasonable CH/TPP/PQ interaction values. Only one simulation among all the carried out had quite good interaction and large areas showing the CH/TPP/PQ triple interaction. Those repulsion constant values were used along this research. The effect of the order of addition was also studied. The results from our simulations and experimental issues allow ensuring that different ways of adding CH, TPP, and PQ definitely affect the ending results. (AU) | |
| FAPESP's process: | 13/12322-2 - Nanoparticles as carrier systems for bioactive compounds aiming agriculture applications |
| Grantee: | Leonardo Fernandes Fraceto |
| Support type: | Regular Research Grants |
| FAPESP's process: | 11/01872-6 - Polymeric nanoparticles as delivery system for herbicides: preparation, characterization, interaction with humic substances and assessment of biological activity |
| Grantee: | Renato Grillo |
| Support type: | Scholarships in Brazil - Doctorate |