JOURNAL OF MOLECULAR LIQUIDS
·
2024
·
IF 5.3
Fuxin Yang,Qiang Zheng,Houzhang Tan,Xiaopo Wang
Deep eutectic solvent (DES) is considered as one of the green solvents with bright prospect in this century. Its excellent performance is closely related to the hydrogen bonds formed between hydrogen bond acceptor (HBA) and hydrogen bond donor (HBD). Through changing the type of HBD and adjusting its molar fraction, it makes a difference to the intensity of the hydrogen bonds. In this work, tetrabutylammonium chloride (TBAC) was chosen as HBA, decanoic acid (DEC) and octanoic acid (OC) were chosen as HBD. With the molar ratios ranging from 3:1 to 1:3, seven TBAC-DEC-based DES and seven TBAC-OC-based DES were synthesized. Based on the study of the structural characteristics and the thermophysical properties, such as the eutectic point, the thermal stability, the density and the viscosity, the effect of HBD on DES was investigated. The increased HBD destroyed the orderly configuration of DES. Meanwhile, the elongation of the HBD’s alkyl chain enhanced the interaction between the components. Moreover, the mass-connectivity-based model and the hard sphere model were introduced to predict the density and viscosity, respectively. Both of the two models exhibited good predictivity, with the average absolute relative deviation less than 0.2 % and 5 %, respectively.
研究领域:
化学
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材料科学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2011
·
IF 2.089
Yu-Feng Hu,Chuan-Wei Jin,Shan Ling,Jin-Zhu Zhang
Densities were measured for the ternary systems Y(NO3)3 + La(NO3)3 + H2O, La(NO3)3 + Ce(NO3)3 + H2O, and La(NO3)3 + Nd(NO3)3 + H2O and their binary subsystems at (293.15, 298.15, and 308.15) K. The results were used to test the applicability of simple equations for the density of the mixed solutions. The predictions of the simple equations agree well with measured values, indicating that the densities of the examined electrolyte solutions can be well predicted from those of their constituent binary solutions by the simple equations.
研究领域:
化学
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物理化学
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产品关联
DOI
高影响因子
JOURNAL OF HAZARDOUS MATERIALS
·
2013
·
IF 3.925
Ruijuan Qu,Xinghao Wang,Zhengtao Liu,Zhenguang Yan,Zunyao Wang
Cadmium (Cd) compounds are widely distributed toxic environmental and industrial pollutants, and they may bring danger to growth and development of aquatic organisms. The effects of Ca 2+ (as CaCl 2 ), Mg 2+ (as MgSO 4 ), K + (as KCl), pH and complexants (EDTA, the commercial DOM , and three homemade DOMs) on Cd toxicity to Photobacterium phosphoreum were evaluated in standardized 15 min acute toxicity tests . Increases in Ca 2+ concentration resulted in higher EC 50 values, indicating the competition between the two ions for uptake sites at the biotic ligand. Increased waterborne Mg 2+ also reduced Cd toxicity, but to a slightly lesser degree compared with Ca 2+ . The overall decline in EC 50 data with increasing K + in test solutions suggested that Cd toxicity was enhanced at larger K + concentration. The toxicity alleviation by H + was observed over the tested pH range of 5.0–9.0. Additions of complexing agents into the exposure water reduced Cd bioavailability via complexation of Cd 2+ , and complexants from different sources displayed different protective effect. The influence of these toxicity modifying factors was finally incorporated into a model that can predict acute cadmidum toxicity for Photobacterium phosphoreum . After validation with laboratory and natural waters, the developed model could support efforts to improve the ecological relevance of presently applied risk assessment procedures.
研究领域:
环境科学
·
毒理学
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DOI
PubMed
高影响因子
Polymers
·
2021
·Vol. 13
·期 23
·4250
·
IF 4.329
Hongchuan Dong,Yunfan Liu,Yanming Cao,Juzhen Wu,Sida Zhang,Xinlong Zhang,Li Cheng
Moisture is detrimental to the performance of epoxy resin material for electrical equipment in long-term operation and insulation. Therefore, moisture absorption is one of the critical indicators for insulation of the material. However, some relevant test methods, e.g., the direct weighing method, are time-consuming, and it usually takes months to complete a test. For this, it is necessary to have some modification to save the test time. Firstly, the study analyzes the present prediction method (according to ISO 62:2008). Under the same accuracy, the time required is reduced from 104 days to 71 days. Subsequently, the Langmuir curve-fitting method for water absorption of epoxy resin is analyzed, and the initial values of diffusion coefficient, bonding coefficient, and de-bonding coefficient are determined based on the results of molecular simulation, relevant experiment, and literature review. With the optimized prediction model, it takes only 1.5 days (reduced by 98% as compared with the standard prediction method) to determine the moisture absorbability. Then, the factors influencing the prediction accuracy are discussed. The results have shown that the fluctuation of balance at the initial stage will affect the test precision significantly. Accordingly, this study proposes a quantitative characterization method for initial trace moisture based on the terahertz method, by which the trace moisture in epoxy resin is represented precisely through the established terahertz time-domain spectroscopy system. When this method is used to predict the moisture absorbability, the experimental time may be further shortened by 33% to 1 day. For the whole water absorption cycle curve, the error is less than 5%.Keywords:epoxy resins;Langmuir;terahertz;molecular simulation;prediction
研究领域:
材料科学
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电气工程
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产品关联
DOI
PubMed
高影响因子
ANALYTICAL CHEMISTRY
·
2024
·
IF 6.7
Xiao Long Xiong,Yun Peng Ma,Hui Liu,Cheng Zhi Huang,Jun Zhou
The determination of pH values is crucial in various fields, such as analytical chemistry, medical diagnostics, and biochemical research. pH test strips, renowned for their convenience and cost-effectiveness, are commonly utilized for pH qualitative estimation. Recently, quantitative methods for determining pH values using pH test strips have been developed. However, these methods can be prone to errors due to environmental factors, such as lighting conditions, which affect the imaging quality of the pH test strips. To address these challenges, we developed an innovative approach that combines machine learning techniques with pH test strips for the quantitative determination of pH values. Our method involves extracting artificial features from the pH test strip images and combining them across multiple dimensions for comprehensive analysis. To ensure optimal feature selection, we developed a feature selection strategy based on SHAP importance. This strategy helps in identifying the most relevant features that contribute to accurate pH prediction. Furthermore, we integrated multiple machine learning algorithms, employing a robust stacking fusion strategy to establish a highly reliable pH value prediction model. Our proposed method automates the determination of pH values through pH test strips, effectively overcoming the limitations associated with environmental lighting interference. Experimental results demonstrate that this method is convenient, effective, and highly reliable for the determination of pH values.
研究领域:
分析化学
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生物信息学
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产品关联
DOI
PubMed
高影响因子
Materials Science and Engineering B-Advanced Functional Solid-State Materials
·
2024
·
IF 3.9
Ai-jun Li,Jie Xu,Fang-zhou Zhang,You-he Song,Jian-hao Wang,Chong Ye,Shi-peng Zhu
In this paper, a model is developed to predict the thermal conductivity of carbon fibers (CFs) based on the microstructure information and phase composition obtained experimentally. The microstructures of four different CFs are investigated by SEM and XRD. The contents of graphite crystallites, amorphous carbon, and microvoids are estimated by the internal standard method. Crystallinity, crystallite size, and the orientation of crystallite are considered in the model. The predicted thermal conductivities are in good agreement with the reported values. The contribution of the microstructural factors on the thermal conductivity is evaluated. It is revealed that crystallinity is the major factor that affects the thermal conductivity of CFs. Furthermore, the predictions of the presented model are also compared with the prediction of empirical models based on the measured electrical resistivity. The results show that the prediction of our model has a higher generality. The fundamental understanding on the thermal conductivity of CFs may benefit the development of high-performance CFs.
研究领域:
材料科学
·
热物理
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产品关联
DOI
高影响因子
FOOD CHEMISTRY
·
2018
·
IF 4.946
MengTing Zhu,Ting Shi,Yi Chen,ShuHan Luo,Tuo Leng,YangLing Wang,Cong Guo,MingYong Xie
A rapid method for the determination of fatty acid (FA) composition in camellia oils was developed based on the 1 H NMR technique combined with partial least squares (PLS) method. Outliers detection, LVs optimization and data pre-processing selection were explored during the model building process. The results showed the optimal models for predicting the content of C18:1, C18:2, C18:3, saturated, unsaturated, monounsaturated and polyunsaturated FA were achieved by Pareto scaling (Par) pretreatment, with correlation coefficient ( R 2 ) above 0.99, the root mean square error of estimation and prediction (RMSEE, RMSEP) lower than 0.954 and 0.947, respectively. Mean-centering (Ctr) was more suitable for the model of C16:0 and C18:0 with the best performance indicators ( R 2 ≥ 0.945, RMSEE ≤ 0.377, RMSEP ≤ 0.212). This study indicated that 1 H NMR has the potential to be applied as a rapid and routine method for the analysis of FA composition in camellia oils.
研究领域:
食品科学
·
分析化学
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF CONTROLLED RELEASE
·
2020
·
IF 7.727
Yuan He,Zhuyifan Ye,Xinyang Liu,Zhengjie Wei,Fen Qiu,Hai-Feng Li,Ying Zheng,Defang Ouyang
Nanocrystals have exhibited great advantage for enhancing the dissolution rate of water insoluble drugs due to the reduced size to nanoscale. However, current pharmaceutical approaches for nanocrystals formulation development highly depend on the expert experience and trial-and-error attempts which remain time and resource consuming. In this research, we utilized machine learning techniques to predict the particle size and polydispersity index (PDI) of nanocrystals. Firstly, 910 nanocrystal size data and 341 PDI data by three preparation methods (ball wet milling (BWM) method, high-pressure homogenization (HPH) method and antisolvent precipitation (ASP) method) were collected for the construction of the prediction models. The results demonstrated that light gradient boosting machine (LightGBM) exhibited well performance for the nanocrystals size and PDI prediction with BWM and HPH methods, but relatively poor predictions for ASP method. The possible reasons for the poor prediction refer to low quality of data because of the poor reproducibility and instability of nanocrystals by ASP method, which also confirm that current commercialized products were mainly manufactured by BWM and HPH approaches. Notably, the contribution of the influence factors was ranked by the LightGBM, which demonstrated that milling time, cycle index and concentration of stabilizer are crucial factors for nanocrystals prepared by BWM, HPH and ASP, respectively. Furthermore, the model generalizations and prediction accuracies of LightGBM were confirmed experimentally by the newly prepared nanocrystals. In conclusion, the machine learning techniques can be successfully utilized for the predictions of nanocrystals prepared by BWM and HPH methods. Our research also reveals a new way for nanotechnology manufacture.
研究领域:
药学
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纳米技术
·
人工智能
✓ 已验证
产品关联
DOI
PubMed
高影响因子
ENVIRONMENTAL RESEARCH
·
2022
·
IF 8.431
You-Rim Lee,Seungyeon Lee,Sohyen Kwon,Jiyeong Lee,Hee-Gyoo Kang
Establishing a correlation between environmental variables and chemical change can significantly improve the quality of research in multiple fields. Among various environmental variables, temperature and humidity are closely related to the rate of chemical reactions. This study aimed to confirm changes in metabolite markers that were previously discovered in other temperature and humidity environment conditions and to confirm the possibility that they could act as markers. After blood collection from the subjects and bloodstain preparation, the quantitative values of the bloodstain metabolites were confirmed (when the age of the bloodstain was within a month) under eight environmental conditions (4 °C/30%, 4 °C/60%, 25 °C/30%, 25 °C/60%, 25 °C/90%, 40 °C/30%, 40 °C/60%, and 40 °C/90%). Age-of-bloodstain estimation models were constructed to confirm the applicability of bloodstain metabolites as markers for bloodstain age in various environments. The average concentration of metabolite markers exhibited a decreasing trend with the age of the bloodstain, which transformed into an increasing trend from day 7 onwards. In terms of temperature and humidity, 25 °C and 90%, respectively, showed the most dissimilar metabolite change pattern compared to other conditions. The age-of-bloodstain estimation models developed here have an R-square value of up to 0.92 for each condition and an R-square value of 0.71 when all environmental conditions were combined. The findings herein highlight the immense potential of blood metabolites for field application, confirming the possibility of predicting metabolite changes from the rates of their chemical reactions and validating the importance of metabolites as age-of-bloodstain markers under various environmental conditions.
研究领域:
法医学
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生物化学
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分析化学
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF MEMBRANE SCIENCE
·
2025
·
IF 9
Tingming Ye,QingJi Wang,Jing Qi,Baiwen Ma,Tao Lyu,Chengzhi Hu,Mathias Ulbricht,Huijuan Liu
The development of cost-effective and sustainable water treatment technologies is crucial for supporting the water sector and the public in achieving global sustainable development goals (SDG 6) and carbon neutrality targets. Ultrafiltration (UF), known for its compactness, relatively high performance, and ease of operation, has been widely deployed in water treatment. However, its limitations in removing some emerging contaminants (ECs) and membrane fouling issues have hindered its broader application. This study investigated the incorporation of bioaugmented filtration into conventional UF processes to enhance ECs removal and mitigate membrane fouling during the treatment of real drinking water sources. In addition to effectively removing microorganisms (eukaryotes and bacteria), polysaccharides (13.9%), and inorganic pollutants (CaCO 3 , MgO, SiO 2 , and Al 2 O 3 ), the proposed approach also demonstrated superior removal (4.6%–100.0%) of four target ECs (atenolol, carbamazepine, trimethoprim, and sulfamethoxazole) compared to direct UF process (1.5%–47.5%). After 56 days of operation, the bioaugmented pre-treatment significantly reduced transmembrane pressure (TMP) by 80.2% compared to the direct UF process. Mechanisms studies further reassured that ECs removal followed oxidation during bioaugmentation pre-treatment. The time-of-flight secondary ion mass spectrometry with in-depth analysis capability (around 5 nm) revealed that the UF membrane primarily removed atenolol through adsorption. The toxicity prediction results of typical ECs and their degradation intermediates indicated a significant reduction in ecological risk for most intermediates. The findings from this work demonstrate the feasibility of using low-carbon and few-chemical water treatment technologies to secure drinking water quality.
研究领域:
环境科学
·
水处理技术
·
可持续发展
✓ 已验证
产品关联
DOI
高影响因子
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
·
2025
·Vol. 122
·期 5
·e2417043122
·
IF 9.1
Danlong Li,Rogerio Manica,Zhixiang Chen,Shuo Wang,Qingxia Liu,Haijun Zhang
Bubbles present in saline water typically exhibit a prolonged lifetime, making them attractive for various engineering processes. Herein, we unveil a transition from delayed bubble coalescence to rapid bursting within about one millisecond in salty solutions. The key aspect in understanding this transition lies in the combined influences of surface deformation and ion surface excess instead of characterizing the ions alone. Only with a sufficiently deformed region trapped between the colliding bubble and fluid surfaces can the coalescence inhibition effect be maintained to cause the bouncing behavior. Thus, we quantify a consistent upper limit of ion transfer content required for instant coalescence under different salty conditions. Furthermore, we present numerical ranges associated with different bubble behaviors in terms of Eo, Re, and We and determine the critical values to predict bubble dynamics. Our findings shed light on the bubble coalescence principle in saline water and allow access to the regulation of coalescence time based on the requirement of technological applications.
研究领域:
工程学
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流体力学
·
化学工程
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF SOLUTION CHEMISTRY
·
2011
·Vol. 40
·期 8
·1447-1457
·
IF 1.335
Hu Yu-Feng,Jin Chuan-Wei,Zhang Jin-Zhu,Ling Shan
Electrical conductivities were measured for the ternary systems Y(NO 3 ) 3 +La(NO 3 ) 3 +H 2 O, La(NO 3 ) 3 +Ce(NO 3 ) 3 +H 2 O, La(NO 3 ) 3 +Nd(NO 3 ) 3 +H 2 O, and their binary subsystems Y(NO 3 ) 3 +H 2 O, La(NO 3 ) 3 +H 2 O, Ce(NO 3 ) 3 +H 2 O, and Nd(NO 3 ) 3 +H 2 O at (293.15, 298.15 and 308.15) K. The measured conductivities were used to test the generalized Young’s rule and the semi-ideal solution theory. The comparison results show that the generalized Young’s rule and the semi-ideal solution theory can yield good predictions for the conductivities of the ternary electrolyte solutions, implying that the conductivities of aqueous solutions of (1:3 + 1:3) electrolyte mixtures can be well predicted from those of their constituent binary solutions by the simple equations.
研究领域:
物理化学
·
材料科学
✓ 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）