Mesoscale Modeling and Experimental Study of Quercetin Organization as Nanoparticles in the Poly-lactic-co-glycolic Acid/Water System under Different Conditions,Industrial & Engineering Chemistry Research

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Mesoscale Modeling and Experimental Study of Quercetin Organization as Nanoparticles in the Poly-lactic-co-glycolic Acid/Water System under Different Conditions
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-02-18 , DOI: 10.1021/acs.iecr.9b06630
Manel Slimane _{1,

2} , Ibrahima Gaye _{1,

2} , Mohamed Ghoul _{1,

2} , Latifa Chebil _{1,

2}

Affiliation

To understand the nanoparticle formation of quercetin in the poly-lactic-co-glycolic acid/water system, a multiscale approach combining experimental, molecular, and mesoscale modelings was carried out. The evolution of interactions occurring between compounds mixed at different ratios was evaluated by the order parameter, calculated using MesoDyn simulations. The obtained results indicated that the studied systems allowed to produce spherical nanoparticles well distributed in the continuous medium (water). The fast kinetics of nanoparticle formation is reached with 10 g L^–1 of poly-lactic-co-glycolic acid, 0.5 g L^–1 of quercetin, and 0.5% of polyvinyl alcohol. The corresponding order parameter of water (P_water) was equal to 0.018. The increase of poly-lactic-co-glycolic acid and quercetin concentrations and the lactic acid content in poly-lactic-co-glycolic acid favor the formation of nanoparticles with a large size. The formed nanoparticles were composed of quercetin in the center of the system, poly-lactic-co-glycolic acid, as the second layer, and polyvinyl alcohol as the third layer. The water is the continuous phase. The shape, the size, and the order organization of nanoparticles were checked experimentally using transmission electron microscopy and dynamic light scattering. The obtained results indicated that experimental investigations are in good agreement with the simulated ones. Therefore, computational mesoscopic modeling can be used as a successful tool to predict the behavior of quercetin/poly-lactic-co-glycolic acid/water systems under different operating conditions.

中文翻译：

中尺度模拟和纳米粒子在聚乳酸-槲皮素组织的实验研究合作在不同条件下-glycolic酸/水系统

为了理解槲皮素在聚乳酸-的纳米颗粒形成共-glycolic乙酸/水系统，多尺度方法结合实验，分子，和中尺度modelings进行。通过使用MesoDyn模拟计算的阶数参数评估以不同比例混合的化合物之间发生的相互作用的演变。获得的结果表明，所研究的系统允许产生均匀分布在连续介质（水）中的球形纳米颗粒。达到的纳米颗粒形成的快速动力学用10克L- ^-1聚乳酸-的共-glycolic酸，0.5克L- ^-1槲皮素，和聚乙烯醇的0.5％。水的相应阶次参数（P_水）等于0.018。聚乳酸-的增加共-glycolic酸和槲皮素浓度和聚乳酸-乳酸含量共-glycolic酸有利于纳米颗粒的具有大尺寸的形成。所述形成的纳米颗粒在系统中，聚乳酸-中心的组成为槲皮素共-乙醇酸作为第二层，聚乙烯醇作为第三层。水是连续相。使用透射电子显微镜和动态光散射实验检查了纳米颗粒的形状，大小和有序组织。所得结果表明实验研究与模拟研究吻合良好。因此，计算介观模型可以用作预测槲皮素/聚乳酸-共-乙醇酸/水系统在不同操作条件下的行为的成功工具。

更新日期：2020-02-19

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