The Ehrenfest method with quantum corrections is used to describe the vibrational relaxation of the bend fundamental in liquid water. All the vibrational degrees of freedom of the water molecules are described using quantum mechanics, while the remaining translational and rotational degrees of freedom are described classically. The relaxation time obtained compares well with experiment and with relaxation times calculated using other theoretical approximations. The presence of resonant intermolecular vibrational energy (VV) transfer is established with a maximum percentage of excited molecules, different from the initial one, of 9.2%. It is found through an effective kinetic fit that two VV transfers occur before relaxation of water to the vibrational ground state.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.3266834 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Solvation structure and dynamics of the thiocyanate anion in mixed N,N-Dimethylformamide-water solvents: A molecular dynamics approach.
Chemphyschem
December 2024
University of Ioannina, Chemistry, 45110, Ioannina, GREECE.
The solvation structure and dynamics of the thiocyanate anion at infinite dilution in mixed N, N-Dimethylformamide (DMF)-water liquid solvents was studied using classical molecular dynamics simulation techniques. The results obtained have indicated a preferential solvation of the thiocyanate anions by the water molecules, due to strong hydrogen bonding interactions between the anion and water molecules. A first hydration shell at short intermolecular distances is formed around the SCN- anion consisting mainly by water molecules, followed by a second shell consisting by both DMF and water molecules.
View Article and Find Full Text PDFStudy of the N2 vibrational relaxation behaviors via the CO rovibrational thermometry.
J Chem Phys
December 2024
Deep Space Exploration Laboratory/Department of Modern Mechanics, University of Science and Technology of China, Hefei 230026, People's Republic of China.
This paper performed a comprehensive study of the thermal nonequilibrium effects of CO/Ar mixtures with various degrees of N2 additions and probed the N2 relaxation behaviors via the CO rovibrational thermometry. The rovibrational temperature time histories of shock-heated CO/N2/Ar mixtures were measured via a laser-absorption technique, and the corresponding vibrational relaxation data were summarized at 1890-3490 K. The measured results were compared with predictions from the Schwartz-Slawsky-Herzfeld (SSH) formula and the state-to-state (StS) approach (treating CO and N2 as pseudo-species).
View Article and Find Full Text PDFNear-Infrared Organic Small-Molecule Photosensitizer With O Self-Supply for Cancer Photodynamic-Photothermal Synergistic Therapy.
Small
December 2024
Beijing Advanced Innovation Center for Soft Matter Science and Engineering, State Key Laboratory of Chemical Resource Engineering, College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing, 100029, China.
Tumor hypoxia and heat resistance as well as the light penetration deficiency severely compromise the phototherapeutic efficacy, developing phototherapeutic agents to overcome these issues has been sought-after goal. Herein, a diradical-featured organic small-molecule semiconductor, namely TTD-CN, has been designed to show low exciton binding energy of 42 meV by unique dimeric π-π aggregation, promoting near-infrared (NIR) absorption beyond 808 nm and effective photo-induced charge separation. More interestingly, its redox potentials are tactfully manipulated for water splitting to produce O and reduction of O to generate O .
View Article and Find Full Text PDFA single exposure to prolonged flexor carpi radialis muscle vibration increases sensorimotor cortical areas activity.
J Neurophysiol
December 2024
Université Jean Monnet Saint-Etienne, Lyon 1, Université Savoie Mont-Blanc, Laboratoire Interuniversitaire de Biologie de la Motricité, F-42023, Saint-Etienne, France.
Prolonged local vibration (LV) is thought to promote brain plasticity through repeated Ia afferents discharge. However, the underlying mechanisms remain unclear. This study therefore aimed at determining the acute after-effects of 30-min LV of the flexor carpi radialis muscle (FCR) on sensorimotor (S1, M1) and posterior parietal cortex (PPC) areas activity.
View Article and Find Full Text PDFUnderstanding crystallization and amorphization in liquid Ti cooled at different rates: A molecular dynamics simulation study.
J Chem Phys
December 2024
Department of Chemistry, Sikkim University, Gangtok 737102, India.
Crystallization and amorphization are important processes and different cooling rates cause these transitions. Obtaining pure metals from their molten state is a challenge unless these two are well understood. Here we study both these transitions in liquid Ti using molecular dynamics simulations wherein Ti is modeled with embedded atom potential.
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!