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The effects of the solution's dielectric properties on the conformation and dynamics of star-shaped polyelectrolytes in shear flow are investigated using a hybrid simulation method coupling multi-particle collision dynamics and molecular dynamics. The simulation results showed that by modulating the dielectric properties of the solution, star-shaped polyelectrolytes showed a three-step dynamic behavior transition from tumbling to tank-treading to tumbling dynamics under shear flow. The analysis indicated that this distinct transition in dynamics could be attributed to the uneven distribution of counterions induced by shear on the chain, resulting in a change in the polyelectrolyte conformation and degree of segmental alignment in arms. These findings contribute to a comprehensive understanding of the non-equilibrium dynamics of star-shaped polyelectrolytes in shear flow and offer a viable approach for controlling the dynamic behavior of star-shaped polyelectrolytes by adjusting the dielectric properties of the solution. [ABSTRACT FROM AUTHOR]

ObjectiveCapacitive coupled contactless conductivity detection (C4D) plays an important role in agricultural soil nutrient ion detection. Effective identification of characteristic ion peaks in C4D signals is conducive to subsequent qualitative and quantitative analysis of characteristic ion peaks, which provides a basis for improving agricultural soil nutrient management. However, the detection of characteristic peaks in C4D signals still has shortcomings, such as the inability of automatic and accurate identification, complicated manual operation, and low efficiency.MethodsIn this study, an automatic spectral peak identification algorithm based on continuous wavelet transform combined with particle swarm optimization (PSO) and maximum interclass variance method (Otsu) was proposed to achieve accurate, efficient and automated identification of C4D signal peaks. Capillary electrophoresis (CE) combined with a C4D device (CE-C4D) was used to detect the standard ions and soil sample solutions to obtain the C4D ion signal spectra, which were simulated according to the characteristics of the real C4D signal spectra to obtain the C4D simulated signals containing single Gaussian peaks and multi-Gaussian peaks. The continuous wavelet transform was performed on the C4D spectrogram signal to obtain the wavelet transform coefficient matrix. The local maxima and local minima of the continuous wavelet transform coefficient matrix were searched by the staircase scanning method, and the local maxima and local minima were connected to form ridges and valleys. The wavelet coefficient matrix was converted to a gray-scale image by logistic mapping to visualize the data. The number of particle populations in PSO was set to 15, the gray scale threshold of 15 particles was set to a random integer within the gray scale level of 0~255, and the initial velocity of the particles was set to 5. The combination of PSO and Otsu calculated the fitness (variance value) of each particle, updated the individual best position and the global best position, further updated the velocities and positions of the particles to find the global best position (the maximum interclass variance), and defined the maximum interclass variance was defined as the optimal threshold value, used the optimal threshold value for background and target segmentation of the gray-scale image and extracted the ridges within the peak region segmented from the gray-scale image by the PSO-Otsu algorithm. A threshold was set according to the length of the ridge line; the ridge lines larger than the threshold were extracted; the valley lines on both sides of the ridge line were found according to the filtered ridge line; and the start and end points of the peak region were obtained from the valley lines. The filtered ridge lines were used to identify the peak location of the peak region, and the edge threshold was set to remove the false peaks due to continuous wavelet transform (CWT) located in the edge region of the C4D signal and to accurately identify the location of the true peak value.Results and DiscussionsThe datasets containing 41, 61 and 102 peaks were tested, and the Receiver Operating Characteristic (ROC) curves and metric values were used as a guideline to evaluate the performance of the peak detection algorithms. Compared to the two methods, multi scale peak detection (MSPD) and CWT-based image segmentation (CWT-IS), the CWT combined with Particle Swarm Optimization based maximum spectral peaks automatic identification algorithm based on Continuous Wavelet Transform combined with Particle Swarm Optimization of Otsu to segment image (CWTSPSO) method of interclass variance segmentation (CWT-IS), the ROC curves of the three groups remained above 0.9. Testing the dataset containing 102 peaks, the ROC curves of MSPD and CWT-IS were also high only in the case of high false discovery rate. The highest metric values of CWTSPSO were 0.976, 0.915, and 0.969, respectively, and the highest metric values of 1 set of MSPD and CWT-IS were 0.754 and 0.505. The results showed that the ROC curves of CWTSPSO in the 3 sets of dataset were not high. Using ROC curves and metric values as a criterion comparison to evaluate the performance of peak detection algorithms, the characteristic peak recognition performance was outstanding, which could achieve a higher correct rate while maintaining a lower false discovery rate, effectively detected more weak and overlapping peaks while detecting fewer false peaks, which was conducive to the enhancement of the spectral peak recognition rate and accuracy of the C4D signals.ConclusionsThis study provided a fast and accurate method for the identification of characteristic peaks in the spectrograms of ion signals detected by contactless conductivity, CWTSPSO could accurately identify the weak and overlapping peaks in the spectrograms of ion signals detected by contactless conductivity. The automatic identification algorithm of the spectrogram peaks of CWTSPSO would provide powerful support for the characterization and quantification of the signals of nutrient ions detected by contactless conductivity in agricultural soils and would further strengthen the precision of soil fertilization and crop growth management fertilization and crop growth management.