Applications of higher correlated levels of ab initio theory to condensed systems require a significant amount of computational resources. The recent development of the fragment molecular orbital (FMO) approach alleviates this issue by splitting the system into individual fragments and achieves the accuracy of the method by accounting for all possible two-body and three-body interactions. In this work a comprehensive application of the FMO approach in combination with a second order of Møller-Plesset perturbation theory method, MP2, is presented for multiscale clusters of ionic liquids such as [Cmim]X, [Cmpyr]X, [Cpy]X, and [NMe]X, where X = chloride and tetrafluoroborates, BF, with the clusters varying in size from 4, 8, 16, to 32 ion pairs. Reliable cutoff criteria for the inclusion of two-body and three-body interactions are identified for both HF energy and MP2 correlation energy to achieve the desired accuracy of 1 kJ mol. The importance of two-body and three-body interactions in ionic liquids is also discussed.
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http://dx.doi.org/10.1021/acs.jpcb.6b10101 | DOI Listing |
Mikrochim Acta
January 2025
Department of Chemistry, Faculty of Basic Sciences, Ayatollah Boroujerdi University, Boroujerd, Iran.
A cost-effective strategy is reported utilizing ionic liquid (IL), 1-hexyl-3-methylimidazolium bisulfate ([HMIM] HSO), to delaminate TiC MXene, thereby enhancing its efficiency in electrocatalyzing tryptophan (Trp) oxidation. The positively charged IL effectively intercalates within the negatively charged MXene layers, fostering structural stability through π-π stacking and electrostatic interactions. Consequently, the resulting IL-TiC composite not only maintained the inherent electronic conductivity of TiC but also significantly augmented its electrocatalytic prowess.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Key Laboratory of Organic Optoelectronics and Molecular Engineering and Laboratory of Flexible Electronics Technology, Department of Chemistry, Tsinghua University, Beijing 100084, P. R. China.
Wearable temperature-sensitive electronic skin enables robots to rapidly detect environmental changes and respond intelligently, thereby reducing temperature-related mechanical failures. Additionally, this temperature-sensitive skin can measure and record the temperature of external objects, broadening its potential applications in the medical field. In this study, we designed a thermally sensitive artificial ionic skin using ionic liquids (ILs) as solvents and carbon nanotubes (CNTs) as thermally conductive fillers.
View Article and Find Full Text PDFMethods Mol Biol
January 2025
Natural Products Laboratory, Institute of Biology, Leiden University, Leiden, The Netherlands.
Deep eutectic solvents (DES) and ionic liquids (ILs), specifically natural deep eutectic solvents (NADES), allow for the extraction of natural products using environmentally friendly solvents instead of organic solvents. Here we describe the extraction of anthocyanins from a medicinal plant using NADES prepared either by evaporating method or heating-and-stirring method with the help of ultrasound-assisted extraction (UAE). The NADES extract can be qualified by the high-performance liquid chromatography (HPLC) method, which can separate the component of NADES with target compounds from medicinal plant.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Department of Chemistry, Faculty of Nano and Bio Science and Technology, Persian Gulf University, Bushehr 75168, Iran.
Molecular dynamics simulations were conducted on mixtures of ionic liquids (ILs) and alcohols, specifically methanol, ethanol, and 1-propanol. Two different ILs, [Mmim][MeSO] and [Bmim][MeSO], were used with varying alcohol mole fractions to investigate the impact of alkyl chain length of cations, alcohol types, and alcohol concentrations on different structural and dynamic properties. Unique characteristics of the ILs were observed due to the varying polarity of solvents and the creation of diverse local environments surrounding the ILs.
View Article and Find Full Text PDFEnviron Sci Pollut Res Int
January 2025
Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati, 781039, Assam, India.
The adoption of carbon capture, utilization, and storage (CCUS) technology is increasingly prevalent, driven by the global initiative to conserve energy and reduce emissions. Nevertheless, CCUS has the potential to induce corrosion in equipment, particularly in high-pressure environments containing carbon dioxide (CO). Therefore, anti-corrosion protection is necessary for the metal utilized for CO production and storage equipment.
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