Investigating the Properties of Fatty Acid-based Ionic Liquids: Advancement in AMOEBA Force Field
Sahar Heidari,
Hedieh Torabifard
Abstract:Developing the multipolar-polarizable AMOEBA force field for large molecules presents its own set of complexities. However, by segmenting the molecules into smaller fragments and ensuring that each fragment is transferable to other systems, the process of parameterizing large molecules such as fatty acids can be simplified without compromising accuracy. In this study, we present a fragment- based AMOEBA FF development for long-chain fatty acid ionic liquids (LCFA-ILs). AMOEBA enables us to incorporate polariza… Show more
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