Understanding the Structure and Properties of Adaptable Solvents via Computational Methods and Their Application
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 March 2026 | Viewed by 40
Special Issue Editor
Special Issue Information
Dear Colleagues,
Demand for sustainable, high-performance solvents in energy, biomedicine, and green chemistry has driven the innovation of adaptable solvents such as ionic liquids and deep eutectic solvents. However, linking molecular structure to functional properties remains a challenge, requiring advanced computational tools to accelerate exploration.
Computational methods have become indispensable for elucidating the structure–property relationships of different solvents, enabling the rational design and optimization of a wide range of applications. This Special Issue highlights how computational methods, including quantum chemical calculations, molecular dynamics simulations, and multiscale modeling, are being used to explore emerging solvents, including ionic liquids, deep eutectic solvents, and functionalized molecular solvents.
Our goal is to showcase research that elucidates how molecular structure, intermolecular interactions, and dynamic behavior control key properties of novel solvents, such as polarity, viscosity, solubility, and reactivity. Emphasis is placed on integrating computational insights with practical applications, such as solvent design for catalysis, separation processes, energy storage, and sustainable chemistry.
This Special Issue highlights advances in predictive modeling, high-throughput screening, and validation of computational results with experimental data. We invite original research and reviews that push the boundaries of computational solvent science and deepen our understanding of structure–function relationships to guide the development of next-generation solvents.
Dr. Richard P. Matthews
Guest Editor
Manuscript Submission Information
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Keywords
- solvent design
- ionic liquids
- deep eutectic solvents
- density functional theory (DFT)
- non-covalent interactions
- structure–property relationships
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