Reviews in Computational Chemistry, Volume 32

4MOLECULAR SIMULATIONS OF DEEP EUTECTIC SOLVENTS: A PERSPECTIVE ON STRUCTURE, DYNAMICS, AND PHYSICAL PROPERTIES

SHALINI J. RUKMANI^1,2,*, BRIAN W. DOHERTY^3,*, ORLANDO ACEVEDO³ and CORAY M. COLINA^1,2,4

¹Department of Materials Science and Engineering, University of Florida, Gainesville, USA

²George and Josephine Butler Polymer Research Laboratory, Department of Chemistry, University of Florida, Gainesville, USA

³Department of Chemistry, University of Miami, Coral Gables, USA

⁴Department of Chemistry, University of Florida, Gainesville, USA

INTRODUCTION

Sustainable^* solvents have attracted significant attention over the last three decades for the synthesis of functional materials in energy conversion, storage, and separation applications.^1–5 For most applications, conventional organic solvents and inorganic electrolytes have proven to be expensive, energy‐intensive, sensitive to moisture, and produce toxic effects harming the environment through formation of residual products and gaseous emissions into the atmosphere.^5–7 To address these shortcomings, significant research efforts have focused on the development of green and sustainable solvents.^8–10 Deep eutectic solvents (DESs) have become attractive alternatives, and an increasing research effort to understand the structure–property relation in these solvents for diverse applications have grown since early 2000s.^11–15 Many research studies have focused on the use of DESs as reaction media for the synthesis of functional materials ...