Neural network potential energy surfaces and dipole moment surfaces for SO2(H2O) and SO2(H2O)2 complexes.

Full-dimensional, ab initio-based many-body potential energy surfaces and dipole moment surfaces constructed using the neural network method for SO2(H2O)n (n = 1,2) complexes are reported. The database of the SO2 1-body PES, SO2(H2O) 2-body PES and SO2(H2O)2 3-body PES consists of 11 952, 79 882 and 84 159 ab initio energies, respectively. All 1-body energies were calculated at the CCSD(T)/CBS(AVTZ:AVQZ) level and all 2,3-body energies were calculated at the DSD-PBEP86/AVTZ level. The database of DMSs is the same as that of PESs and all dipole moments were calculated at the MP2/AVTZ level. Harmonic frequencies and dissociation energies of SO2(H2O) and SO2(H2O)2 were calculated on these PESs and compared with ab initio results to examine the fidelity of these PESs.

Infrared Spectroscopy of Stepwise Hydration Motifs of Sulfur Dioxide.

Experimental characterization of microscopic events and behaviors of SO2-H2O interactions is crucial to understanding SO2 atmospheric chemistry but has been proven to be very challenging due to the difficulty in size selection. Here, size-dependent development of SO2 hydrate structure and cluster growth in the SO2(H2O)n (n = 1-16) complexes was probed by infrared spectroscopy based on threshold photoionization using a tunable vacuum ultraviolet free electron laser. Spectral changes with cluster size demonstrate that the sandwich structure initially formed at n = 1 develops into cycle structures with the sulfur and oxygen atoms in a two-dimensional plane (n = 2 and 3) and then into three-dimensional cage structures (n ≥ 4). SO2 is favorably bound to the surface of larger water clusters. These stepwise features of SO2 hydration on various sized water clusters contribute to understanding the reactive sites and electrophilicity of SO2 on cloud droplets, which may have important atmospheric implications for studying the SO2-containing aerosol systems.

Parameter sensitivity analysis of pedestrian head dynamic response and injuries based on coupling simulations.

There are a very limited number of reports studying on the dynamic response and injuries of pedestrian head in the scenarios with head hitting windshield. This study aims to investigate the significant factors that affect the dynamic response and injuries of pedestrian head through finite element-multi-body coupling simulations. Two finite element vehicle models and two multi-body pedestrian human models were used to build the coupling simulations. Orthogonal experimental design and analysis of variance were used for parameter combination and data analysis. This study demonstrated that the dynamic response of pedestrian head and HIC15 were strongly associated with collision speed and pedestrian orientation. Vehicle type had a significant influence on the dynamic response of pedestrian head and HIC15, while there was no significant relationship between the dynamic response of pedestrian head and HIC15 and the size of pedestrian human models. Collision speed, pedestrian orientation, and vehicle type should be prioritized over the other collision parameters in the study of head injury mechanism and reconstruction of vehicle-pedestrian collisions in the scenarios with head hitting windshield.