材料科学および工学ジャーナル

Critical Polyalkane, Polyether, and Polysilicone Structure Differences: Consideration of Polymer Forces from the OPLS-AA Standpoint

Abstract

Mongelli GF

The OPLS-AA force field is well established in determining the bulk properties of molecules from molecular parameterizations. However, the comparison of such derived properties from high performance computing research has not extended to determine their applicability or breakdown in polyalkane, polyether and polysilicone materials, specifically in the context of surface activity. This letter highlights the differences in these structures attractive and repulsive forces while detailing the distances between charge centers. This paper describes the types of interactions within the OPLS-AA force field that explain polyether and polysilicone material solvophilicity, with particular focus on mixed solvent systems. It details how the solvophilicity varies with the relative strength of interactions for these materials at various alcohol contents.