At least a dozen of the known interstellar molecules possess a formyl group (HCO), suggesting that other such species exist and await discovery in the interstellar medium. Here we examine the mid-infrared (mid-IR) spectrum and selected physical properties of one such candidate, cyclopropanecarboxaldehyde, in amorphous ices. Mid-IR transmission spectra of solid cyclopropanecarboxaldehyde are presented for the first time and used to determine the -to- ratio of conformational isomers present in amorphous samples. The measured ratio is compared to one from an electron-diffraction study of the gas-phase compound. The -to- isomerization in the amorphous compound is followed and the activation energy is determined. The first IR band strengths for solid cyclopropanecarboxaldehyde are reported. Also presented are refractive indices and densities at 15 K for amorphous forms of two related compounds, cyclopropane and cyclopropanemethanol. Two low-temperature reactions for the interstellar formation of cyclopropanecarboxaldehyde are briefly described.
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http://dx.doi.org/10.1021/acsearthspacechem.9b00058 | DOI Listing |
J Mol Model
January 2025
Department of Physics, University of Malakand, Chakdara, Dir (Lower), 18800, KP, Pakistan.
Context: The structural stability, ground state magnetic order, electronic, elastic and thermoelectric properties of NdMn in the C15, C14 and C36 polytypic phases is investigated. The magnetic phase optimization and magnetic susceptibility reveal that NdMn is antiferromagnetic (AFM) in C36 phase; and paramagnetic (PM) in C14 and C15 phases respectively. The band profiles and electrical resistivity show the metallic nature in all these polytypic phases and reveal that the C36 phase possesses smaller resistivity.
View Article and Find Full Text PDFThe complementary strengths of electroencephalography (EEG) and functional magnetic resonance imaging (fMRI) have driven extensive research into integrating these two noninvasive modalities to better understand the neural mechanisms underlying cognitive, sensory, and motor functions. However, the precise neural patterns associated with motor functions, especially imagined movements, remain unclear. Specifically, the correlations between electrophysiological responses and hemodynamic activations during executed and imagined movements have not been fully elucidated at a whole-brain level.
View Article and Find Full Text PDFMaterials (Basel)
January 2025
State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China.
To provide insight into the interface structure in Ti particle-reinforced Mg matrix composites, this study investigates the inherent Mg/Ti interface structure formed during the solidification of supercooled Mg melt on a (0001)Ti substrate using ab initio molecular dynamics (AIMD) simulations and density function theory (DFT) calculation. The resulting interface exhibits an orientation relationship of 0001Mg//0001Ti with a lattice mismatch of approximately 8%. Detailed characterizations reveal the occurrences of 0001Mg plane rotation and vacancy formation to overcome the lattice mismatch at the inherent Mg/Ti interface while allowing Mg atoms to occupy the energetically favorable hollow sites above the Ti atomic layer.
View Article and Find Full Text PDFMicromachines (Basel)
December 2024
Department of Optometry, Faculty of Allied Health Sciences, University of Sri Jayewardenepura, Nugegoda 10250, Sri Lanka.
Gas sensors play a vital role in detecting gases in the air, converting their concentrations into electrical signals for industrial, environmental, and safety applications. This study used density functional theory methods to explore the mechanism and sensitivity of a PdO-graphene composite sensor towards various gases (CO, NO, NO, HS, and Cl). All calculations, including structure, energy, and frequency optimizations, were performed using the Gaussian software with appropriate configurations and basis sets.
View Article and Find Full Text PDFSci Rep
January 2025
Turning Trash to Treasure Laboratory (TTTL), Research and Development Center, University of Sulaimani, Qlyasan Street, Kurdistan Regional Government, Sulaymaniyah, 46001, Iraq.
The current study used sustainable and green approaches to convey polymer composites with desired optical properties. The extracted green tea dye (GTD) enriched with ligands was used to synthesize zinc metal complexes. Green chitosan biopolymer incorporated with green synthesized metal complex using casting technique was used to deliver polymer composites with improved optical properties.
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