The prediction of physicochemical properties of ionic liquids such as conductivity and melting point would substantially aid the targeted design of ionic liquids for specific applications ranging from solvents for extraction of valuable chemicals to biowaste to electrolytes in alternative energy devices. The previously published study connecting the interaction energies of single ion pairs (1 IP) of ionic liquids to their thermodynamic and transport properties has been extended to larger systems consisting of two ion pairs (2 IPs), in which many-body and same-ion interactions are included. Routinely used cations, of the imidazolium and pyrrolidinium families, were selected in the study coupled with chloride, tetrafluoroborate, and dicyanamide. Their two ion pair clusters were subjected to extensive configuration screening to establish most stable structures. Interaction energies of these clusters were calculated at the spin-ratio scaled MP2 (SRS-MP2) level for the correlation interaction energy, and a newly developed scaled Hartree-Fock method for the rest of energetic contributions to interaction energy. A full geometry screening for each cation-anion combination resulted in 192 unique structures, whose stability was assessed using two criteria-widely used interaction energy and total electronic energy. Furthermore, the ratio of interaction energy to its dispersion component was correlated with experimentally observed melting points in 64 energetically favourable structures. These systems were also used to test the correlation of the dispersion contribution to interaction energy with measured conductivity.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.5009791 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Potential Azo-8-hydroxyquinoline derivatives as multi-target lead candidates for Alzheimer's disease: An in-depth in silico study of monoamine oxidase and cholinesterase inhibitors.
PLoS One
January 2025
Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Casablanca, Morocco.
Cognitive dysfunction in Alzheimer's disease results from a complex interplay of various pathological processes, including the dysregulation of key enzymes such as acetylcholinesterase (AChE), butyrylcholinesterase (BuChE), and monoamine oxidase B (MAO-B). This study proposes and designs a series of novel molecules derived from 8-hydroxyquinoline (Azo-8HQ) as potential multi-target lead candidates for treating AD. An exhaustive in silico analysis was conducted, encompassing docking studies, ADMET analysis, density functional theory (DFT) studies, molecular dynamics simulations, and subsequent MM-GBSA calculations to examine the pharmacological potential of these molecules with the specific targets of interest.
View Article and Find Full Text PDFPiNN: Equivariant Neural Network Suite for Modeling Electrochemical Systems.
J Chem Theory Comput
January 2025
Department of Chemistry-Ångström Laboratory, Uppsala University, Lägerhyddsvägen 1, P.O. Box 538, 75121 Uppsala, Sweden.
Electrochemical energy storage and conversion play increasingly important roles in electrification and sustainable development across the globe. A key challenge therein is to understand, control, and design electrochemical energy materials with atomistic precision. This requires inputs from molecular modeling powered by machine learning (ML) techniques.
View Article and Find Full Text PDFIntrinsically Microporous Polyimides Based on a Rigid-Soft Structure for Hydrogen Separation.
ACS Appl Mater Interfaces
January 2025
School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China.
Polyimide (PI)-based gas separation membranes are of great interest in the field of H purification owing to their good thermal stability, chemical stability, and mechanical properties. Among polyimide-based membranes, intrinsically microporous polyimides are easily soluble in common organic solvents, showing great potential for fabricating hollow fiber gas separation membranes. However, based on the solution-diffusion model, improving the free volume or the movability of polymer chains can improve gas permeability, but would result in poor thermal stability.
View Article and Find Full Text PDFAccurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting Ligands.
J Chem Inf Model
January 2025
Schrödinger Incorporated, Cambridge, Massachusetts 02142, United States.
Accurate prediction of the affinity of ligand binding to nucleic acids represents a formidable challenge for current computational approaches. This limitation has hindered the use of computational methods to develop small-molecule drugs that modulate the activity of nucleic acids, including those associated with anticancer, antiviral, and antibacterial effects. In recent years, significant scientific and technological advances as well as easier access to compute resources have contributed to free-energy perturbation (FEP) becoming one of the most consistently reliable approaches for predicting relative binding affinities of ligands to proteins.
View Article and Find Full Text PDFEnhanced high-energy proton radiation hardness of ZnO thin-film transistors with a passivation layer.
Nano Converg
January 2025
Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 29 Geumgu-gil, Jeongeup-si, Jeolabuk-do, 56212, Republic of Korea.
Metal-oxide thin-film semiconductors have been highlighted as next-generation space semiconductors owing to their excellent radiation hardness based on their dimensional advantages of very low thickness and insensitivity to crystal structure. However, thin-film transistors (TFTs) do not exhibit intrinsic radiation hardness owing to the chemical reactions at the interface exposed to ambient air. In this study, significantly enhanced radiation hardness of AlO-passivated ZnO TFTs against high-energy protons with energies of up to 100 MeV is obtained owing to the passivation layer blocking interactions with external reactants, thereby maintaining the chemical stability of the thin-film semiconductor.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!