Predicting Melting Points of Biofriendly Choline-Based Ionic Liquids with Molecular Dynamics

Abstract

Featured Application: The developed fully simulation-based melting point prediction method facilitates the design of novel green ionic liquids. Abstract:In this work, we introduce a simulation-based method for predicting the melting point of ionic liquids without prior knowledge of their crystal structure. We run molecular dynamics simulations of biofriendly, choline cation-based ionic liquids and apply the method to predict their melting point. The root-mean-square error of the predicted values is below 24 K. We advocate that such precision is sufficient for designing ionic liquids with relatively low melting points. The workflow for simulations is available for everyone and can be adopted for any species from the wide chemical space of ionic liquids.

Chemistry Dissolved in Ionic Liquids. A Theoretical Perspective

“…Sebastiani and co-workers , derived in the spirit of Monte Carlo simulations a matrix formalism to be able to simulate proton dynamics for extended systems and time scales. This involves the construction of a Markov chain based on an AIMD run and the subsequent propagation of the proton distribution by means of transition matrices, which contain kinetic data from both ultrashort and intermediate (picoseconds) time scales. , Second, improved tight-binding semiempirical methods that have been applied in ILs − may lead to larger and longer investigations of (organic) reactions in ILs and DESs due to the reduced costs of the electronic structure method. Quantum embedding for material chemistry based on domain separation and open subsystems might be another solution to these problems .…”

Understanding the Behavior of Fully Non-Toxic Polypyrrole-Gelatin and Polypyrrole-PVdF Soft Actuators with Choline Ionic Liquids

“…Choline ILs were studied through simulations before [50], but to shed light on the differences in their performance in actuators, new MD and DFT simulations have been conducted.…”