The unique physicochemical properties, flexible structural tunability, and giant chemical space of ionic liquids (ILs) provide them a great opportunity to match different target properties to work as advanced process media. The crux of the matter is how to efficiently and reliably tailor suitable ILs toward a specific application. In this regard, the computer-aided molecular design (CAMD) approach has been widely adapted to cover this family of high-profile chemicals, that is, to perform computer-aided IL design (CAILD). This review discusses the past developments that have contributed to the state-of-the-art of CAILD and provides a perspective about how future works could pursue the acceleration of the practical application of ILs. In a broad context of CAILD, key aspects related to the forward structure-property modeling and reverse molecular design of ILs are overviewed. For the former forward task, diverse IL molecular representations, modeling algorithms, as well as representative models on physical properties, thermodynamic properties, among others of ILs are introduced. For the latter reverse task, representative works formulating different molecular design scenarios are summarized. Beyond the substantial progress made, some future perspectives to move CAILD a step forward are finally provided.

Computer-Aided Molecular Design of Ionic Liquids as Advanced Process Media: A Review from Fundamentals to Applications.

Using ionic liquids as phase changing materials is of particular interest in the context of heat storage. As a consequence, predicting accurately the melting point of ionic liquids is of capital importance as it is one of the most important thermophysical properties in this context. In this work we consider a data set composed of 2249 different ionic liquids, with a majority of imidazole or ammonium cation-based molecules. We present a free and easy-to-use melting point predictive algorithm built on the CatBoost algorithm, making strong use of molecular descriptors. Based on LASSO, we select the most relevant descriptors for the task at hand and compare the model with previous ones.

Machine Learning Models for Melting Point Prediction of Ionic Liquids: CatBoost Approach

An Analytical Predictive Model for the Heat Capacity of Imidazolium-Type Ionic Liquids Derived Directly from Artificial Neural Network Modeling

Numerical Study on the Dynamics of a Liquid Nitrogen Droplet Impacting on a Liquid Nitrogen Film

Preface

Prediction of heat capacity of ionic liquids: A simple group contribution method

The wall combustion is one of the soot and unburned hydrocarbon formation sources in the engine cylinders, which is affected by both spray and wall parameters. The impingement dynamics of the droplets on liquid films have been widely studied. However, there is less focus on the droplet impingements on hot liquid film, which is more representative as a pre-wall combustion condition. This work investigates the impingement dynamics of ethanol on heated glycerol liquid film. The Weber number (10 ≤ We ≤ 275) and liquid film temperature (70°C ≤ T ≤ 175°C) are two main parameters that lead to a comprehensive understanding of impinging phenomena. In the experiment, a high-speed camera was used to visualize the droplets impingement behaviors, which could be classified to six categories: deposition-spreading, rebounding-sputtering, rebounding-floating, stable crown-spreading, stable crown-sputtering, and splash crown-sputtering. The critical temperature for sputtering is about 125°C, independent of the We. The dynamic phenomena were quantified by the diameter and height of the crown, sputtering time and droplet size distribution. The dimensionless diameter, dimensionless height, and maintenance time of the crown all increase with the increasing We or temperature. When the We is greater than 172, the dimensionless diameter increases less. The relationship between the maximum dimensionless height of the crown and the We is H*max = 0.0026 We. The change of the crown diameter with time is independent from the temperature. Additionally, the sputtering time decreases with the increasing We and temperature. For the diameter distribution of sputtering droplets, the fractions of the larger sputtering droplets increased at low We, while the smaller droplets increased their contributions at high We. With the increase of temperature, the proportion of small diameter sputtering droplets increases. 

pdf/study-on-dynamic-characteristics-of-single-droplet-2d2zehsu.pdf

Study on Dynamic Characteristics of Single Droplet Impingement on Heated Liquid Film

Study on Dynamic Characteristics of Single Droplet Impact on Heated Liquid Film

The Prediction Of Pressure Drop And Flow Distribution In

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Prediction of heat capacity of ionic liquids: A simple group contribution method

Study on Dynamic Characteristics of Single Droplet Impingement on Heated Liquid Film

Study on Dynamic Characteristics of Single Droplet Impact on Heated Liquid Film

The Prediction Of Pressure Drop And Flow Distribution In