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| 1 | Multiobjective genetic training and uncertainty quantification of reactive force fields显示文摘The ReaxFF reactive force-field approach has significantly extended the applicability of reactive molecular dynamics simulations to a wide range of material properties and processes.ReaxFF parameters are commonly trained to fit a predefined set of quantummechanical data,but it remains uncertain how accurately the quantities of interest are described when applied to complex chemical reactions.Here,we present a dynamic approach based on multiobjective genetic algorithm for the training of ReaxFF parameters and uncertainty quantification of simulated quantities of interest.ReaxFF parameters are trained by directly fitting reactive molecular dynamics trajectories against quantum molecular dynamics trajectories on the fly,where the Pareto optimal front for the multiple quantities of interest provides an ensemble of ReaxFF models for uncertainty quantification.Our in situ multiobjective genetic algorithm workflow achieves scalability by eliminating the file I/O bottleneck using interprocess communications.The in situ multiobjective genetic algorithm workflow has been applied to high-temperature sulfidation of MoO_(3) by H_(2)S precursor,which is an essential reaction step for chemical vapor deposition synthesis of MoS_(2) layers.Our work suggests a new reactive molecular dynamics simulation approach for far-from-equilibrium chemical processes,which quantitatively reproduces quantum molecular dynamics simulations while providing error bars. | Ankit Mishra Sungwook Hong Pankaj Rajak Chunyang Sheng Ken-ichi Nomura Rajiv K.Kalia Aiichiro Nakano Priya Vashishta | 2018 | npj Computational Materials2018，，1： | 3 |
| 2 | A new approach to functionalize multi-walled carbon nanotubes by the use of functional polymers显示文摘 | Hong Chunyang You Yezi Pan Caiyuan | 2006 | Polymer2006，47，12： | 1 |
| 3 | Effect of water saving management practices and nitrogen fertilizer rate on crop yield and water use efficiency in a winter wheat-summer maize cropping system 显示文摘 | ZHOU Jianbin WANG Chunyang ZHANG Hong | 2011 | Field Crops Research2011，122，2： | 1 |
| 4 | Improved direct current electrical properties of XLPE modified by graftable antioxidant and crosslinking coagent at a wide temperature range显示文摘To enhance the DC electrical performance of cross-linked polyethylene(XLPE),the graftable antioxidant methacrylic acid 2-hydroxy-3-(4-anilinoanilino)propyl ester(GA),which contains carbonyl and amino groups,and the crosslinking coagent trimethylolpropane trimethacrylate(TMPTMA),which contains carbonyl groups,are individually or co-grafted onto XLPE.The slightly higher deep trap density introduced by higher grafting concentration of TMPTMA results in more significant suppression effect of conductance current and enhanced breakdown strength at a lower temperature,while the suppression effect for the conductance current at 90°C becomes weakened due to limited trap energy.Meanwhile,the deeper energy level introduced by GA suppresses the conductance current and improves the electrical strength of XLPE at 90°C more significantly.By co-grafting,the conductance current of XLPE in a wide range temperature can be significantly reduced,especially for the temperature dependence of conductance current,which is beneficial to suppress the field strength reversal.The results of thermally stimulated current and molecular simulation show that the polar groups of two monomers introduce deep charge traps in XLPE.The co-grafting system ensures the rationality of the crosslinking reaction kinetics and does not affect the cable manufacturing. | Xu Yang Hong Zhao Chengcheng Zhang Chunyang Li Xindong Zhao Jiaming Yang Xuan Wang | 2024 | High Voltage2024，9，1： | 0 |
| 5 | Boosting the performance of deep-ultraviolet photodetector arrays based on phase-transformed heteroepitaxial β-Ga_(2)O_(3) films for solar-blind imaging显示文摘Solar-blind imaging has attracted considerable interest in both military and civilian applications,spurring the development of high-performance deep-ultraviolet photodetector arrays(PDAs) with wide-bandgap semiconductor materials.Herein,we present a novel method to enhance the performance of solar-blind PDAs(SBPDs) using β-Ga_(2)O_(3) films obtained by the phase transition of heterogeneous epitaxial sub-stable ε-Ga_(2)O_(3),achieved through high-temperature rapid annealing.Metal-semiconductor-metaltype SBPDs based on phase-transformed β-Ga_(2)O_(3) films exhibited superior performance,including an ultrahigh responsivity of 459.38 A/W,detectivity of 10^(14)–10^(15) Jones,external quantum efficiency of 10^(4)%–10^(5)%,rejection ratio(R_(254)/R_(365)) of 10^(5)–10^(6),photo-to-dark current ratio of 10^(4)–10^(6),fast response speed of 1.01 s/0.06 s,and favorable stability.Notably,the ultrahigh responsivity of β-Ga_(2)O_(3)-film-based devices was approximately 222-fold higher than that of ε-Ga_(2)O_(3) film-based devices.The assembled 4×5 β-Ga_(2)O_(3) film-based PDAs exhibited favorable uniformity,repeatability,and high spatial resolution for solarblind imaging.Our study offers a promising approach for the development of high-performance β-Ga_(2)O_(3)-based PDAs for solarblind ultraviolet imaging with potential applications in both military and civilian fields. | ZHENG QiQi CHEN LingRui LI XuDong DING Ke PANG Di LI HongLin XIONG YuanQiang RUAN HaiBo FANG Liang LI WanJun YE LiJuan ZHANG Hong KONG ChunYang | 2023 | Science China(Technological Sciences)2023，66，9： | 0 |
| 6 | Evaluation of growth characteristics of Aspergillus parasiticus inoculated in different culture media by shortwave infrared(SWIR) hyperspectral imaging显示文摘The growth characteristics of Aspergillus parasitic us incubated on two culture media were ex-amined using shortwave infrared(SWIR,1000-2500 nm)hyperspectral imaging(HSI)in this work.HSI images of the A.parasiticus colonies growing on rose bengal medium(RBM)and maize agar medium(MAM)were recorded daily for 6 days.The growth phases of A.parasiticus were indicated through the pixel number and average spectra of colonies.On score plot of the first principal component(PC1)and PC2,four growth zones with varying mycelium densities were identified.Eight characteristic wavelengths(1095,1145,1195,1279,1442,1655,1834 and 1929 nm)were selected from PC1 loading,average spectra of each colony as well as each growth zone.F urthermore,support vector machine(S VM)classifier based on the eight wavelengths was built,and the classification accuracies for the four zones(from outer to inner zones)on the colonies on RBM were 99.77%,9935%,99.75%and 99.60%and 99.77%,9939%,99.31%and 98.22%for colonies on MAM.In addition,a new score plot of PC2 and PC3 was used to differ-entiate the colonies incubated on RBM and MAM for 6 days.Then characteristic wavelengths of 1067,1195,1279,1369,1459,1694,1834 and 1929 nm were selected from the loading of PC2 and PCg.Based on them,a new SVM model was developed to diferentiate colonies on RBM and MAM with accuracy of 100.00%and 9999%,respectively.In conclusion,SWIR hyperspectral image is a powerful tool for evaluation of growth characteristics of A.parasiticus incubated in diferent culture media. | Xuan Chu Wei Wang Xinzhi Ni Haitao Zheng Xin Zhao Hong Zhuang Kurt C.Lawrence Chunyang Li Yufeng Li Chengjun Lu | 2018 | Journal of Innovative Optical Health Sciences2018，，5： | 0 |
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