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Zhiwei Qiao Lifeng Li Shuhua Li Hong Liang Jian Zhou Randall Q. Snurr 《American Institute of Chemical Engineers》2021,67(10):e17352
Computational screening was employed to calculate the enantioseparation capabilities of 45 functionalized homochiral metal–organic frameworks (FHMOFs), and machine learning (ML) and molecular fingerprint (MF) techniques were used to find new FHMOFs with high performance. With increasing temperature, the enantioselectivities for (R,S)-1,3-dimethyl-1,2-propadiene are improved. The “glove effect” in the chiral pockets was proposed to explain the correlations between the steric effect of functional groups and performance of FHMOFs. Moreover, the neighborhood component analysis and RDKit/MACCS MFs show the highest predictive effect on enantioselectivities among the four ML classification algorithms with nine MFs that were tested. Based on the importance of MF, 85 new FHMOFs were designed, and a newly designed FHMOF, NO2-NHOH-FHMOF, with high similarity to the optimal MFs achieved improved chiral separation performance, with enantioselectivities of 85%. The design principles and new chiral pockets obtained by ML and MFs could facilitate the development of new materials for chiral separation. 相似文献
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Li Kai Xu Tong Feng Shuai Qiao Li-Sheng Shen Hua-Wei Lv Tian-Yang Cheng Xue-Qi Chen En-Hong 《国际自动化与计算杂志》2020,17(3):353-363
Machine Intelligence Research - Recent years have witnessed the booming of online social network and social media platforms, which leads to a state of information explosion. Though extensive... 相似文献
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Formation of Uniform Water Microdroplets on Wrinkled Graphene for Ultrafast Humidity Sensing 下载免费PDF全文
Zhen Zhen Zechen Li Xuanliang Zhao Yujia Zhong Li Zhang Qiao Chen Tingting Yang Hongwei Zhu 《Small (Weinheim an der Bergstrasse, Germany)》2018,14(15)
Portable humidity sensors with ultrafast responses fabricated in wearable devices have promising application prospects in disease diagnostics, health status monitoring, and personal healthcare data collecting. However, prolonged exposures to high‐humidity environments usually cause device degradation or failure due to excessive water adsorbed on the sensor surface. In the present work, a graphene film based humidity sensor with a hydrophobic surface and uniformly distributed ring‐like wrinkles is designed and fabricated that exhibits excellent performance in breath sensing. The wrinkled morphology of the graphene sensor is able to effectively prevent the aggregation of water microdroplets and thus maximize the evaporation rate. The as‐fabricated sensor responds to and recovers from humidity in 12.5 ms, the fastest response of humidity sensors reported so far, yet in a very stable manner. The sensor is fabricated into a mask and successfully applied to monitoring sudden changes in respiratory rate and depth, such as breathing disorder or arrest, as well as subtle changes in humidity level caused by talking, cough and skin evaporation. The sensor can potentially enable long‐term daily monitoring of breath and skin evaporation with its ultrafast response and high sensitivity, as well as excellent stability in high‐humidity environments. 相似文献
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Tundong Liu Linjing Liu Jing Chen Hao Jiang Qiao Sun 《Journal of Modern Optics》2018,65(14):1680-1687
This paper introduces an evolutionary algorithm, Shuffled Frog Leaping Algorithm (SFLA), to solve the optimization problem in designing the multi-pumped Raman Fibre Amplifier (RFA). SFLA is a powerful optimizer tool because of its efficient mathematical expressions and global search capability. We utilize SFLA to determine the optimal pump wavelengths and pump powers by minimizing the gain ripple of RFA. To accelerate calculations, a terminal value optimization strategy (TVOS) is incorporated into the evolution of SFLA. This proposed strategy takes the terminal power values of pumps as the decision variables in optimization. Then, the optimal original power values of the pumps are obtained by solving the Power Coupled Equations once, without using the traditional method of repetitive guesses.The combination of SFLA and TVOS enhances the efficiency of optimization and accelerates calculation, while satisfying the design requirements of RFA.The simulation results show that nearly 65% of computational time has been saved compared with the traditional average power analysis. The 4-pumped C+L band of backward multi-pumped RFA with the average net gain of 0 dB, 1 dB and 2 dB are designed individually, where the gain ripple is less than 0.64 dB. The combination of SFLA and TVOS enhance the optimization efficiency and improve the performance of RFA with good gain profile. 相似文献
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