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The quantum state-to-state rotationally inelastic quenching of N2O by colliding with a He atom is studied on an ab initio potential energy surface with N2O lying on its vibrational ground state. The cross sections for collision energies from 10-6-100 cm-1 and rate constants from 10-5-10 K are calculated employing the fully converged quantum close-coupling method for the quenching of the j = 1-6 rotational states of N2O. Numerous van der Waals shapes or Feshbach resonances are observed; the cross sections of different channels are found to follow the Wigner scaling law in the cold threshold regime and may intersect with each other. In order to interpret the mechanism and estimate the cross sections of the rotational energy transfer, we propose a minimal classical model of collision between an asymmetric double-shell ellipsoid and a point particle. The classical model reproduces the quantum scattering results and points out the attractive interactions and the potential asymmetry can affect the collision process. The resulting insights are expected to expand our interpretations of inelastic scattering and energy transfer in molecular collisions.
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http://dx.doi.org/10.1063/5.0160880 | DOI Listing |
J Mol Model
September 2025
Department of Electronics and Communication Engineering, National Institute of Technology Patna, Patna, Bihar, India.
Context: This study investigates the radiation tolerance of a SiGe source vertical tunnel field effect transistor (VTFET) under heavy ion-induced single event effects (SEEs). Single event effects (SEEs) occur when high-energy particles interact with semiconductor devices, leading to unintended behavior. The effect of high energy ions on the VTFET is examined for various linear energy transfer (LET) values and at multiple ion hit locations.
View Article and Find Full Text PDFBioprocess Biosyst Eng
September 2025
Department of Life Sciences, Chhatrapati Shahu Ji Maharaj University, Kanpur, 208024, India.
The development of innovative bioprocessing technologies has resulted from the growing global need for sustainable forms of energy and environmentally friendly waste treatment. In this review, we focus on the combined electro-fermentation and microbial fuel cells, as they form a hybrid system that simultaneously addresses wastewater treatment, bioenergy production, and bioplastics. Even though microbial fuel cells produce electricity out of the organic waste by the use of electroactive microorganisms, electro-fermentation improves the microbial pathways through the external electrochemical management.
View Article and Find Full Text PDFJ Am Chem Soc
September 2025
Department of Chemistry, Rutgers University-Newark, Newark, New Jersey 07102, United States.
Carbon-hydrogen bond activation is a pillar of synthetic chemistry. While it is generally accepted that Pd is more facile than Ni in C-H activation catalysis, there are no experimental platforms available to directly compare the magnitude of C-H bond weakening between Ni and Pd prior to bond scission. This work presents the first direct measurements of C(sp)-H bond acidity (p) and bond dissociation free energy (BDFE) for a species containing a ligated alkane-palladium interaction (RCH···Pd), also known as an agostic interaction.
View Article and Find Full Text PDFJ Phys Chem B
September 2025
Key Laboratory of Advanced Light Conversion Materials and Biophotonics, School of Chemistry and Life Resources, Renmin University of China, Beijing 100872, China.
Light-harvesting complex IIs (LHCIIs) are the major antenna in higher plants, balancing light capture through photoprotection. While it naturally forms trimers, stress conditions can induce monomerization, altering pigment interactions. Here, we explored how molecular oxygen affects triplet excited-state dynamics in LHCII monomers using time-resolved transient absorption spectroscopy under aerobic and anaerobic conditions.
View Article and Find Full Text PDFJ Chem Phys
September 2025
Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
The formation of carbinolamine represents the crucial initial step in the aldol reaction, specifically involving the interaction between p-nitrobenzaldehyde and acetone, facilitated by amine-catalyzed mesoporous silica nanoparticles (amine-MSN). In this process, a nitrogen atom from propylamine, which acts as the catalytic moiety, engages in the formation of a covalent bond with a carbon atom from acetone, leading to the generation of a carbinolamine intermediate. This reaction is significantly influenced by the presence of silanol groups located on the surface of the amine-MSN, which contribute to the catalytic activity.
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