- 标题
- 摘要
- 关键词
- 实验方案
- 产品
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Analysis of trajectory similarity and configuration similarity in on-the-fly surface-hopping simulation on multi-channel nonadiabatic photoisomerization dynamics
摘要： We propose an “automatic” approach to analyze the results of the on-the-fly trajectory surface hopping simulation on the multi-channel nonadiabatic photoisomerization dynamics by considering the trajectory similarity and the configuration similarity. We choose a representative system phytochromobilin (PΦB) chromophore model to illustrate the analysis protocol. After a large number of trajectories are obtained, it is possible to define the similarity of different trajectories by the Fréchet distance and to employ the trajectory clustering analysis to divide all trajectories into several clusters. Each cluster in principle represents a photoinduced isomerization reaction channel. This idea provides an effective approach to understand the branching ratio of the multi-channel photoisomerization dynamics. For each cluster, the dimensionality reduction is employed to understand the configuration similarity in the trajectory propagation, which provides the understanding of the major geometry evolution features in each reaction channel. The results show that this analysis protocol not only assigns all trajectories into different photoisomerization reaction channels but also extracts the major molecular motion without the requirement of the pre-known knowledge of the active photoisomerization site. As a side product of this analysis tool, it is also easy to find the so-called “typical” or “representative” trajectory for each reaction channel.
关键词： trajectory similarity,multi-channel nonadiabatic photoisomerization dynamics,Fréchet distance,dimensionality reduction,phytochromobilin chromophore,on-the-fly surface-hopping simulation,configuration similarity,clustering analysis
更新于2025-09-23 15:23:52
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Calibration Method for Dynamic Deflection Measurement of Bridges by Photogrammetry
摘要： Heavy vehicular traffic and aggressive environmental conditions can cause unexpected bridge deterioration, thus, periodic inspections to identify and assess possible defects are required. One indicator is the amount of vertical deflection that occurs during loading. Some different types of transducers can be used to measure the deflection. One of them is the photogrammetry. It is a typical noncontact measurement method. Unfortunately, it is difficult to calibrate this type of instruments. The key point is the evaluation of the dynamic deflection measurement capability. A dynamic calibration system of bridge photogrammetric measurement system was composed of the motorized linear stage, LED target and computer. The Fréchet distance was used as a model to evaluate the dynamic deflection measurement capability of bridge deflection photogrammetry. The photogrammetric bridge deflection measuring instruments are products of BIOET, which are used to carry out the measurement experiment. The results show that this system can calibrate the dynamic deflection measurement error of photogrammetric bridge deflection measuring instruments. Fréchet distance can reflect the relationship between the curves. This evaluation method is more accurate than the current evaluation method based on the error of indication of maximum dynamic deflection.
关键词： bridge deflection,photogrammetry,dynamic calibration,Fréchet distance
更新于2025-09-11 14:15:04