The bending relaxation of HO and DO by collisions with Ar is studied at the Close Coupling level. Two new 4D PES are developed for these two systems. They are tested by performing rigid rotor calculations as well as by computing the DO-Ar bound states. The results are compared with available theoretical and experimental data. Propensity rules for the dynamics are discussed and compared to those of HO colliding with Ne or He. The bending relaxation cross sections and rates are then calculated for these two systems. The results are analysed and compared with available experimental data.
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http://dx.doi.org/10.1002/cphc.202300752 | DOI Listing |
J Phys Chem B
January 2025
Department of Computational Sciences, School of Basic Sciences, Central University of Punjab, Bathinda 151401, India.
The effect of confinement on the tetrahedral ordering of liquid water plays a vital role in controlling their microscopic structure and dynamics as well as their spectroscopic properties. In this article, we have performed the classical molecular dynamics simulations of four different CTAB/water/chloroform reverse micelles with varied water content to study how the tetrahedral ordering of nanoscale water inside reverse micellar confinement influences the microscopic dynamics and the structural relaxation of water···water hydrogen bonds and its impact on the low-frequency intermolecular vibrational bands. We have noticed from the results obtained from simulated trajectories the lowering trends of tetrahedral ordering of water pools in reverse micellar confinements as we move from bulk to confined and strictly confined environments.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
December 2024
Key Lab for Special Functional Materials of Ministry of Education, National & Local Joint Engineering Research Center for High-efficiency Display and Lighting Technology, School of Nanoscience and Materials Engineering, Collaborative Innovation Center of Nano Functional Materials and Applications, Henan University, Kaifeng, 475004, P. R. China.
Flexible perovskite solar cells (FPSCs) are a promising emerging photovoltaic technology, with certified power conversion efficiencies reaching 24.9 %. However, the frequent occurrence of grain fractures and interface delamination raises concerns about their ability to endure the mechanical stresses caused by temperature fluctuations.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics, University of Science and Technology of China, Hefei 230027, China.
Moiré potentials caused by lattice mismatches significantly alter electrons in two-dimensional materials, inspiring the discovery of numerous unique physical properties. While strain modulates the structure and symmetry of the moiré potential, serving as a tuning mechanism for interactions, the impact of out-of-plane deformation, e.g.
View Article and Find Full Text PDFNetwork
December 2024
Department of Biomedical Engineering, Sri Sivasubramaniya Nadar College of Engineering, Chennai, India.
Human Activity Recognition (HAR) systems are designed to continuously monitor human behaviour, mainly in the areas of entertainment and surveillance in intelligent home environments. In this manuscript, Human Activity Recognition utilizing optimized Attention Induced Multi head Convolutional Neural Network with Mobile Net V1 from Mobile Health Data (HAR-AMCNN-MNV1) is proposed. The input data is collected through MHEALTH and UCI HAR datasets.
View Article and Find Full Text PDFSensors (Basel)
November 2024
School of Fashion and Textiles, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong SAR, China.
The position that a woman adopts during breastfeeding is important for both infant and maternal health; however, many women experience musculoskeletal pain due to poor posture during breastfeeding, which is a known factor in low exclusive breastfeeding rates. Posture monitoring is an effective intervention, but existing wearable devices do not consider the ergonomics of nursing mothers and breastfeeding scenarios. In this study, nursing underwear was developed with posture monitoring and a real-time feedback system using accelerometers and flexible bending sensors targeting the neck and upper thoracic spine.
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