ADVANCED ENGINEERING MATERIALS
·
2020
·Vol. 22
·期 8
·2000162
·
IF 3.217
Qingxiao Meng,Jianyong Feng,Huiting Huang,Xiaopeng Han,Zhi Zhu,Tao Yu,Zhaosheng Li,Zhigang Zou
Both phase and morphology of perovskite films are very important for high-performance optoelectronic devices. Although a two-step method based on CsBr ethylene glycol monomethylether (EGME) solution can prepare pure-phase CsPbBr 3 films, they have a poor morphology due to excessive Ostwald ripening. Herein, a bi-solvent engineering strategy is demonstrated to simultaneously optimize phase and morphology of CsPbBr 3 films in a two-step solution method, which uses the bi-solvents of EGME and isopropanol (IPA) instead of EGME for CsBr solution at the second step. Optimizing the volume ratio of bi-solvents and immersion time can control the Ostwald ripening effectively and result in pure-phase, compact, and smooth CsPbBr 3 films. Finally, the prepared films are applied to perovskite solar cells (PSCs) with a structure of fluorine-doped tin oxide (FTO)/compact TiO 2 (c-TiO 2 )/CsPbBr 3 /carbon. In comparison with EGME, the champion power conversion efficiency (PCE) of devices from EGME/IPA bi-solvents increases from 3.57% to 7.29% owing mainly to higher coverage, smoother surface, and lower trap density of CsPbBr 3 films from EGME/IPA bi-solvents. This work provides a simple and efficient method for the preparation of high-quality CsPbBr 3 films.
研究领域:
材料科学
·
光电子学
✓ 已验证
产品关联
DOI
高影响因子
THERMOCHIMICA ACTA
·
2019
·
IF 2.251
Hao Wang,Zichao Guo,Wanghua Chen
Optimization of the kinetic parameters with thermal analysis data is an essential issue. In this work, the conjugate direction particle swarm optimization (CDPSO) approach, as a global stochastic optimization algorithm that is suitable to high-dimension optimization problem, is first employed to estimate the kinetic parameters with DSC data. This algorithm combines the global optimization ability of the particle swarm optimization (PSO) and the ability to escape from the local extremum by the conjugate direction algorithm (CD) to find the globally optimal solutions. This algorithm does not require estimation of the initial values of the kinetic parameters. The validation of this method is verified by two cases: DCPO decomposition and CHP decomposition. By comparing the experimental and calculated heat flow results, the accuracy of the fitted kinetic parameters is verified. These two cases prove the effectiveness of CDPSO algorithm in the estimation of high-dimension kinetic parameters using DSC data.
研究领域:
热分析
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优化算法
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材料科学
✓ 已验证
DOI
高影响因子
Reaction Chemistry & Engineering
·
2021
·Vol. 7
·期 3
·590-598
·
IF 4.239
Runzhe Liang,Xiaonan Duan,Jisong Zhang,Zhihong Yuan
In recent years, self-optimization strategies have been gradually utilized for the determination of optimal reaction conditions owing to their high convenience and independence from researchers' experience. However, most self-optimization algorithms still focus on homogeneous reactions or simple heterogeneous reactions. Investigations on complex heterogeneous gas–liquid–solid reactions are rare. Based on the Nelder–Mead simplex method and Bayesian optimization, this work proposes a reaction optimization framework for optimizing complex gas–liquid–solid reactions. Three gas–liquid–solid reactions including the hydrogenations of nitrobenzene, 3,4-dichloronitrobenzene, and 5-nitroisoquinoline are investigated, respectively. Reaction parameters (temperature, hydrogen pressure, liquid flow rate, and gas flow rate) are optimized. Compared with the traditional OVAT method, the proposed Bayesian based optimization algorithm exhibits remarkable performance with higher yields (0.998, 0.991 and 0.995, respectively) and computational efficiency.
研究领域:
化学工程
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人工智能应用
✓ 已验证
产品关联
DOI
高影响因子
Journal of Flow Chemistry
·
2023
·Vol. 13
·期 3
·337-346
·
IF 2.7
Qi Tingting,Luo Guihua,Xue Haotian,Su Feng,Chen Jianli,Su Weike,Wu Ke-Jun,Su An
Conventional batch synthesis of hexafluoroacetone (HFA), an important pharmaceutical intermediate, suffers from complex catalyst preparation, harsh reaction conditions (up to 200 °C), and low selectivity. In this study, we developed a continuous flow system that employs a micro packed-bed reactor (MPBR) filled with Lewis acid catalysts. After an initial screening of reaction conditions and catalysts in the batch reactor, a Bayesian Optimization model and the multi-objective optimization algorithm qNEHVI were used to find a compromise between conversion and energy efficiency for the reaction in the continuous flow system. After 14 rounds of experiments, BO found the best results with conversion of 98.6%, selectivity of 99.9%, and an energy cost of 0.121 kWh per kg of product at 25.1 °C, atmospheric pressure, and a GHSV of 931.5 h − 1 reaction conditions. The study demonstrates that BO can be used as an efficient tool for multi-objective optimization of heterogeneous catalysis in continuous flow. Graphical abstract
研究领域:
化学工程
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机器学习
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制药工程
✓ 已验证
产品关联
DOI
高影响因子
Materials
·
2020
·Vol. 13
·期 10
·2332
·
IF 3.057
Haiqing Du,Haifei An,Jian Zhang,Yuhao Ding,Chao Lian,Hao Bai
Coating slurry, in which the infrared radiation material is the main content, is applied in industrial furnaces to improve heat transfer and raise efficiency of furnaces. In this study, aCuxCo1−xFe2O4series material with a spinel structure was prepared, and the emissivity of different formulas in two wavebands (3–5 μm and 8–14 μm) was measured. To ensure that the material delivered high emissivity, optimization models were proposed using Matlab software, and proportions of CuO, Co2O3and Fe2O3were found to be 16.98%, 16.73% and 66.29%, respectively, in the optimal formula. Thus, using theCuxCo1−xFe2O4series material and additives, according to mixture regression method, fifteen formulas of coating slurry were designed, prepared and the emissivities were measured. With the Matlab software optimization model, the content of coating slurry was optimized and the corresponding emissivities were measured to be 0.931 and 0.905 in two wavebands, which is in agreement with the optimized calculation.
研究领域:
材料科学
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热能工程
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应用数学
✓ 已验证
DOI
高影响因子
JOURNAL OF INDUSTRIAL MICROBIOLOGY & BIOTECHNOLOGY
·
2024
·
IF 3.2
Wysocki Łukasz,Adamczuk Patrycja,Bardadyn Paula,Gabor Anna,Jelonek Karolina,Kudelska Monika,Kukuć Maksymilian,Piasek Adrianna,Pietras Marta,Słomka Monika,Trojan Zoja,Tybulczuk Wiktoria,Sobiepanek Anna,Żylińska-Urban Joanna,Cieśla Joanna
Spent coffee grounds (SCG) are commercial waste that are still rich in numerous valuable ingredients and can be further processed into useful products such as coffee oil, antioxidant extract, lactic acid, and lignin. The challenge and innovation is to develop the SCG processing technology, maximizing the use of raw material and minimizing the use of other resources within the sequential process. The presented research is focused on the aspect of biotechnological production of lactic acid from SCG by using the Lacticaseibacillus rhamnosus strain isolated from the environment. Thanks to the optimization of the processes of acid hydrolysis, neutralization, enzymatic hydrolysis of SCG, and fermentation, the obtained concentration of lactic acid was increased after 72 hr of culture from the initial 4.60 g/l to 48.6 g/l. In addition, the whole process has been improved, taking into account the dependence on other processes within the complete SCG biorefinery, economy, energy, and waste aspects. Costly enzymatic hydrolysis was completely eliminated, and it was proven that supplementation of SCG hydrolysate with expensive yeast extract can be replaced by cheap waste from the agri-food industry.One-Sentence SummaryA process for efficient lactic acid production from spent coffee grounds using the Lacticaseibacillus rhamnosus strain was developed and optimized, including nutrient solution preparation, supplementation and fermentation.
研究领域:
生物技术
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环境科学
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食品科学
✓ 已验证
DOI
PubMed
高影响因子
Digital Discovery
·
2024
·Vol. 3
·期 10
·1958-1966
·
IF 6.2
Runzhe Liu,Zihao Wang,Wenbo Yang,Jinzhe Cao,Shengyang Tao
The integration of artificial intelligence (AI) and chemistry has propelled the advancement of continuous flow synthesis, facilitating program-controlled automatic process optimization. Optimization algorithms play a pivotal role in the automated optimization process. The increased accuracy and predictive capability of the algorithms will further mitigate the costs associated with optimization processes. A self-optimizing Bayesian algorithm (SOBayesian), incorporating Gaussian process regression as a proxy model, has been devised. Adaptive strategies are implemented during the model training process, rather than on the acquisition function, to elevate the modeling efficacy of the model. This algorithm facilitated optimizing the continuous flow synthesis process of pyridinylbenzamide, an important pharmaceutical intermediate, via the Buchwald–Hartwig reaction. Achieving a yield of 79.1% in under 30 rounds of iterative optimization, subsequent optimization with reduced prior data resulted in a successful 27.6% reduction in the number of experiments, significantly lowering experimental costs. Based on the experimental results, it can be concluded that the reaction is kinetically controlled. It provides ideas for optimizing similar reactions and new research ideas in continuous flow automated optimization.
研究领域:
化学工程
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人工智能
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制药科学
✓ 已验证
产品关联
DOI
高影响因子
Systems Microbiology and Biomanufacturing
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2023
·
IF 0
Li Chang-Long,Li Meng,Zhang Wei-Guo,Xu Jian-Zhong
Menaquinone-7 (MK-7) has an important role in preventing diseases such as cardiovascular disease and osteoporosis. In this study, a combination strategy of strain improvement and medium optimization is investigated to increase MK-7 production in Bacillus amyloliquefaciens . Conventional breeding method was first used to modify the biosynthetic pathway to construct a MK-7 high-producing strain by atmospheric and room temperature plasma mutagenesis and protoplast fusion. The resulted strain Ba-4 with resistance to sulfaguanidine, 1-hydroxy-2-naphthoic acid, menadione, 2-deoxy- d -glucose and rifampicin as well as sensitive to β-fluoropyruvate produced 73.57 ± 1.61 mg/L of MK-7, which was 1.36 times more than that of the parent strain H.β.D.R.-5 (i.e., 31.12 ± 1.40 mg/L). Subsequently, single-factor optimization and response surface methodology (RSM) were used to optimize the medium components for increasing MK-7 production by strain Ba-4. Strain Ba-4 produced 90.43 ± 1.32 mg/L of MK-7 under the single-factor optimized medium. Moreover, the results of response surface methodology indicated that glycerol, soy peptone and Tween-80 had significant effects on MK-7 production, and the highest MK-7 production (i.e., 95.03 ± 1.01 mg/L) was obtained under the optimized medium, which was 0.29 times higher than that of the initial medium. These results confirmed that the conventional breeding methods and fermenter control system are effective strategies in improving MK-7 production by B. amyloliquefaciens .
研究领域:
微生物学
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生物技术
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发酵工程
✓ 已验证
DOI
JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS
·
2024
·Vol. 41
·期 3
·798-808
·
IF 1.8
Shengyi Liu,Duan Gao,Li Wang,Wenbin Song,Zhiliang Zhang,Shitao Wang,Ying Zhu,Qi Zhang
${{\rm Er}^{3 +}}/{{\rm Yb}^{3 +}}$ co-doped ${{\rm SrBi}_4}{{\rm Ti}_4}{{\rm O}_{15}}$ crystalline powders were synthesized using the high-temperature solid-phase method. The crystal structure of the obtained phosphors was analyzed through x-ray diffraction (XRD), confirming the purity of all products such as ${{\rm SrBi}_4}{{\rm Ti}_4}{{\rm O}_{15}}$. Employing experimental design optimization theory, regression equations were established to correlate the ${{\rm Er}^{3 +}}/{{\rm Yb}^{3 +}}$ doping concentrations with the luminescent intensities. The genetic algorithm was utilized to compute the optimal solutions of the equations, resulting in ${{\rm Er}^{3 +}}$ and ${{\rm Yb}^{3 +}}$ doping concentrations of 3 mol% (molar fraction) and 20 mol% under 980 nm laser excitation and 3 mol% and 29.79 mol% under 1550 nm laser excitation. The up-conversion fluorescence emission spectra of the samples were measured under 980 nm excitation, revealing intense green emissions at 525 nm, 550 nm, and 662 nm, corresponding to the $^2{{\rm H}_{11/2}}{\to}{^4}{{\rm I}_{15/2}}$, ${^4}{{\rm S}_{3/2}}{\to}{^4}{{\rm I}_{15/2}}$, and $^4{{\rm F}_{9/2}}{\to}{^4}{{\rm I}_{15/2}}$ energy levels, respectively. Under 1550 nm excitation, peaks corresponding to the same energy levels were observed at 523 nm, 548 nm, and 661 nm. The relationship between the up-conversion fluorescence and the laser operating current for the optimal samples under 980 nm and 1550 nm excitations was explored, indicating two-photon and three-photon processes, respectively. Detailed analysis and discussion of the up-conversion fluorescence mechanisms were conducted. Additionally, the relationship between the up-conversion fluorescence and the temperature for the optimal samples was investigated, revealing excellent temperature sensing characteristics under 980 and 1550 nm laser excitations. The CIE coordinates for the optimal samples were calculated as (0.3111, 0.6747) and (0.5254, 0.4671) under 980 nm and 1550 nm excitations, respectively.
研究领域:
材料科学
·
光学
✓ 已验证
DOI
高影响因子
Materials
·
2023
·Vol. 16
·期 12
·4479
·
IF 3.4
Zihan Su,Lingyu Wan,Fenglai Mo,Jiayu Li,Boxun Liu,Chuangjian Liang,Jinsong Xu,Devki N. Talwar,Hang Li,Huilu Yao
The annealing effects on Pb0.97La0.03Sc0.45Ta0.45Ti0.1O3(PLSTT) ceramics prepared by the solid-state reaction method are systemically investigated using experimental and theoretical techniques. Comprehensive studies are performed on the PLSTT samples by varying annealing time (AT) fromt(=0, 10, 20, 30, 40, 50 and 60) h. The properties involving ferroelectric polarization (FP), electrocaloric (EC) effect, energy harvesting performance (EHP) and energy storage performance (ESP) are reported, compared and contrasted. All these features are seen to gradually improve with the increase in AT, and they all reach the climaxed-shaped values and then decrease by further increasing the AT. Fort= 40 h, the maximum FP (23.2 µC/cm2) is attained at an electric field of 50 kV/cm, while the high EHP effects (0.297 J/cm3) and positive EC are achieved (for ΔT~0.92 K and ΔS~0.92 J/(K·kg)) at 45 kV/cm. The EHP value of the PLSTT ceramics increased by 21.7% while the polarization value was enhanced by 33.3%. Att= 30 h, the ceramics have attained the best ESP value of 0.468 J/cm3with an energy loss of 0.05 J/cm3. We strongly believe that the AT plays a crucial role in the optimization of different traits of the PLSTT ceramics.Keywords:ferroelectric ceramic;performance optimization;the annealing process
研究领域:
材料科学
·
物理学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
FUEL
·
2022
·
IF 8.035
Junhao Lin,Jiaman Sun,Yi Chen,Juan Luo,Chongwei Cui,Shichang Sun
To directionally convert sludge into the high-quality syngas, the effects of various parameters on the biogas produced by the sludge microwave pyrolysis are explored, and the syngas generation mechanism under the synergistic effect of parameters is revealed. The results showed that the pyrolysis final temperature, reaction time, and the amount of the microwave absorber were the key factors that affected the biogas yield. A response surface analysis was used to explore the synergistic effect of each key parameter on the yield and the lower heating vale (LHV) of syngas. The pyrolysis temperature was the key to driving syngas generation. Properly prolonging the reaction time decreased the formation of tar by-products and increased the syngas yield. The addition of a microwave absorber increased the heating rate by enhancing the conversion efficiency of microwave energy, and this contributed to accelerating the dehydrogenation and the Boudouard reactions to promote the generation of H 2 and CO. Under high temperature conditions (900 °C), a higher syngas yield (10.25–34.31 mol/kg DS ) and LHV (4.85–14.53 MJ/kg DS ) were obtained in a shorter period time by synergistically optimizing the amount of microwave absorbers (8–10 g) and the reaction time (28–40 min). As the pyrolysis temperature increased, the H 2 content gradually rose to the peak, while the content of CO continued to increase. By analyzing the evolution of the specific pyrolysis products, the secondary pyrolysis of bio-oil at high temperatures and the Boudouard reaction were found to be the primary pathways that promoted syngas generation. This research provides strategic guidance for producing high-quality syngas using the microwave pyrolysis of waste biomass, thereby minimizing the exploration cost of basic experiments and providing directional control of the syngas quality.
研究领域:
环境科学
·
能源工程
✓ 已验证
DOI
高影响因子
ACS Sustainable Chemistry & Engineering
·
2025
·
IF 7.3
Yiming Shen,Jiyizhe Zhang,Xiao Liang,Kai Wang
Electrochemical synthesis, with its mild conditions and high atom economy, offers a sustainable alternative for creating high-value products. However, for electrochemical reactions, commonly involving a larger parameter space than traditional chemical reactions, it is challenging to efficiently identify optimal reaction conditions or investigate the underlying principles. In this article, a two-step framework of AI-guided exploration is proposed for investigating the Co(II)-mediated electro-oxidation of p-xylene. A multiobjective diversity-driven Bayesian optimization approach is applied for the first step to search the space of operation, identifying Pareto-optimal solutions that balance maximizing reaction yield and minimizing Faradaic contribution. These solutions are then analyzed by employing SHAP (SHapley Additive Explanations) and additional experiments in the second step to investigate the reaction mechanisms. The optimized conditions achieved higher yields and lower energy consumption compared to reported studies in the literature while avoiding the use of toxic solvents. The framework demonstrates the advantage of AI-guided optimization to accelerate the research of electrochemical reactions by significantly reducing the cost of experiments and reducing reagent consumption as well as waste generation, presenting a new path for exploring sustainable chemical processes.
研究领域:
电化学
·
有机合成
·
催化化学
·
绿色化学
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计算化学
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反应工程
·
可持续能源
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）