Prediction of Solubility Parameters and Miscibility of Pharmaceutical Compounds by Molecular Dynamics Simulations

2011 ◽  
Vol 115 (9) ◽  
pp. 2014-2023 ◽  
Author(s):  
Jasmine Gupta ◽  
Cletus Nunes ◽  
Shyam Vyas ◽  
Sriramakamal Jonnalagadda
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pharmaceutical Compounds ◽  
Solubility Parameters ◽  
Dynamics Simulations

scholarly journals Quantitative Analysis of Solubility Parameters and Surface Properties of Larch Bark Proanthocyanidins

Polymers ◽  
2020 ◽  
Vol 12 (12) ◽  
pp. 2800
Author(s):  
Siqi Chen ◽  
Jie Song ◽  
Liuping Du ◽  
Yanli Ma ◽  
Shixue Ren ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Energy ◽  
Molecular Dynamics Simulations ◽  
Polymer Composites ◽  
Surface Properties ◽  
Surface Acidity ◽  
Solubility Parameters ◽  
Interfacial Interactions ◽  
Ultraviolet Resistance ◽  
Dynamics Simulations

Quantitative characterization of the solubility parameters and surface properties of larch bark proanthocyanidins will lay the foundation for quantitative studies of the interfacial interactions of proanthocyanidin/polymer composites and will improve the compatibility of components, with important practical and scientific significance. Here, the solubility parameters of highly polymerized larch polymeric proanthocyanidins (LPPCs) and less highly polymerized larch oligomeric proanthocyanidins (LOPCs) were determined experimentally by inverse gas chromatography (IGC). These values were then compared with the solubility parameters obtained using molecular dynamics simulations. The experimentally measured solubility parameters of LPPCs and LOPCs (20.5 and 22.09 (J/m−3)0.5, respectively) were in good agreement with the solubility parameters determined by molecular dynamics simulations (20.57 and 22.35 (J/m−3)0.5, respectively. IGC was also used to experimentally determine the total surface energy, which includes the dispersive component of surface energy γsd  and the specific component of surface energy γssp, together with the surface acidity and basicity parameters of LPPCs and LOPCs at different temperatures. The surface properties of proanthocyanidins can be quickly and accurately evaluated by IGC, and both LPPCs and LOPCs were shown to be amphoteric materials. This study provides theoretical and technical support for the use of larch bark proanthocyanidins, which are non-toxic, renewable, and have good ultraviolet resistance, in the field of blending composites. The study also provides a reference for other studies on the interfacial interactions of wood fiber polymer composites.

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