Power spectra of several imidazolium-based ionic liquids, 1,3-dimethylimidazolium chloride, 1-ethyl-3-methylimidazolium thiocyanate, 1-ethyl-3-methylimidazolium dicyanamide 5, 1-butyl-3-methylimidazolium chloride, 1-butyl-3-methylimidazolium thiocyanate, and 1-butyl-3-methylimidazolium dicyanamide, are presented based on ab initio molecular dynamics simulations. They provide an alternative tool of analysis of several electronic structure-based properties, in particular, those related to the strength of hydrogen bonding in liquids. Moreover, they can be employed to interpret experimental IR or Raman spectra, avoiding the additional calculations required for theoretical IR or Raman spectra. The obtained power spectra are shown to be in good agreement with experimental spectra, and electronic structure properties related to them are analyzed. Further, there are indications for a locality of the power spectra on a relatively short time scale of ≈10 ps or system size of about 8 ion pairs as already speculated in previous work.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/ct300152t | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Exploring the power of spectrophotometric technique in determination of oxytetracycline and lidocaine in their pharmaceutical dosage form as well as in the presence of toxic lidocaine impurity: univariate versus multivariate analysis.
BMC Chem
January 2025
Pharmaceutical Analytical Chemistry Department, Faculty of Pharmacy, Cairo University, Cairo, Egypt.
Lidocaine poses challenges when it comes to direct spectrophotometric measurement due to the lack of sharp peak within its spectra in zero-order. This lack of a distinct peak makes it difficult to accurately quantify lidocaine using traditional direct spectrophotometric methods. In our study, different univariate and multivariate spectrophotometric techniques have been established and their validity has been assessed for the determination of the mixture of Lidocaine HCl (LD), Oxytetracycline HCl (OTC) together with LD carcinogenic impurity [2,6- dimethylaniline] DMA.
View Article and Find Full Text PDFBiochemical components of corneal stroma: a study on myopia classification based on Raman spectroscopy and deep learning methods.
Biomed Opt Express
January 2025
Center for Biomedical-photonics and Molecular Imaging, Advanced Diagnostic-Therapy Technology and Equipment Key Laboratory of Higher Education Institutions in Shaanxi Province, School of Life Science and Technology, Xidian University, Xi'an, Shaanxi 710126, China.
The study aimed to identify differences in the biochemical composition of corneal stroma lenses across varying degrees of myopia using Raman spectrum characteristics. Corneal stroma lens samples from 38 patients who underwent small incision lens extraction (SMILE) surgery, were categorized into low (n = 9, spherical power -3.00D), moderate (n = 23, spherical power < -3.
View Article and Find Full Text PDFStrong Enhancement of Light Emission in Core-Shell InGaN/GaN Multi-Quantum-Well Nanowire Light-Emitting Diodes by Incorporating Graphene Quantum Dots.
ACS Appl Mater Interfaces
January 2025
Department of Applied Physics and Integrated Education Institute for Frontier Science and Technology (BK21 Four), Kyung Hee University, Yongin 17104, Korea.
One-dimensional (1D) vertical nitrides are highly attractive for light-emitting diode (LED) applications because they are useful for overcoming the drawbacks of conventional GaN planar structures. However, the internal quantum efficiency (IQE) of GaN multi-quantum-well (MQW) nanowire (NW) LEDs, typical 1D GaN structures, is still too low to replace standard planar LEDs. Here, we report a phenomenon of light amplification from core-shell InGaN/GaN NW LEDs by incorporating graphene quantum dots (GQDs).
View Article and Find Full Text PDFEnhancing prosthetic hand control: A synergistic multi-channel electroencephalogram.
Wearable Technol
November 2024
Embedded Systems and Robotics Lab, Tezpur University, Tezpur, Assam, India.
Electromyogram (EMG) has been a fundamental approach for prosthetic hand control. However it is limited by the functionality of residual muscles and muscle fatigue. Currently, exploring temporal shifts in brain networks and accurately classifying noninvasive electroencephalogram (EEG) for prosthetic hand control remains challenging.
View Article and Find Full Text PDFNeurophysiological correlates of ketamine-induced dissociative state in bipolar disorder: insights from real-world clinical settings.
Mol Psychiatry
January 2025
Siena Brain Investigation and Neuromodulation Lab, Department of Medicine, Surgery and Neuroscience, University of Siena, Siena, Italy.
Ketamine, a dissociative compound, shows promise in treating mood disorders, including treatment-resistant depression (TRD) and bipolar disorder (BD). Despite its therapeutic potential, the neurophysiological mechanisms underlying ketamine's effects are not fully understood. This study explored acute neurophysiological changes induced by subanesthetic doses of ketamine in BD patients with depression using electroencephalography (EEG) biomarkers.
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!