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Machine-Learning-Assisted Design of deep eutectic solvents Based on Uncovered Hydrogen Bond Patterns

Engineering 2024年第8期39卷 74-83页

作者： Usman L.Abbas Yuxuan Zhang Joseph Tapia Selim Md Jin Chen Jian Shi Qing Shao Department of Chemical and Materials Engineering University of KentuckyLexingtonKY 40506USA Department of Biosystems and Agricultural Engineering University of KentuckyLexingtonKY 40506USA Institute for Biomedical Informatics Department of Computer ScienceUniversity of KentuckyLexingtonKY 40506USA

Non-ionic deep eutectic solvents(DESs)are non-ionic designer solvents with various applications in catalysis,extraction,carbon capture,and ***,discovering new DES candidates is challenging due to a lack of efficient tools that accurately predict DES *** search for DES relies heavily on intuition or trial-and-error processes,leading to low success rates or missed *** that hydrogen bonds(HBs)play a central role in DES formation,we aim to identify HB features that distinguish DES from non-DES systems and use them to develop machine learning(ML)models to discover new DES *** first analyze the HB properties of 38 known DES and 111 known non-DES systems using their molecular dynamics(MD)simulation *** analysis reveals that DES systems have two unique features compared to non-DES systems:The DESs have①more imbalance between the numbers of the two intra-component HBs and②more and stronger inter-component *** on these results,we develop 30 ML models using ten algorithms and three types of HB-based *** model performance is first benchmarked using the average and minimal receiver operating characteristic(ROC)-area under the curve(AUC)*** also analyze the importance of individual features in the models,and the results are consistent with the simulation-based statistical ***,we validate the models using the experimental data of 34 *** extra trees forest model outperforms the other models in the validation,with an ROC-AUC of *** work illustrates the importance of HBs in DES formation and shows the potential of ML in discovering new DESs.

关键词： Machine learning deep eutectic solvents Molecular dynamics simulations Hydrogen bond Molecular design

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Insight into the experiment and extraction mechanism for separating carbazole from anthracene oil with quaternary ammonium-based deep eutectic solvents

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Chinese Journal of Chemical Engineering 2024年第1期65卷 188-199页

作者： Xudong Zhang Yanhua Liu Jun Shen Yugao Wang Gang Liu Yanxia Niu Qingtao Sheng College of Chemical Engineering and Technology Taiyuan University of TechnologyTaiyuan 030024China

Carbazole is an irreplaceable basic organic chemical raw material and intermediate in *** separation of carbazole from anthracene oil by environmental benign solvents is important but still a challenge in chemical *** eutectic solvents (DESs) as a sustainable green separation solvent have been proposed for the separation of carbazole from model anthracene *** this research,three quaternary ammonium-based DESs were prepared using ethylene glycol (EG) as hydrogen bond donor and tetrabutylammonium chloride (TBAC),tetrabutylammonium bromide or choline chloride as hydrogen bond *** explore their extraction performance of carbazole,the conductor-like screening model for real solvents (COSMO-RS) model was used to predict the activity coefficient at infinite dilution (γ^(∞)) of carbazole in DESs,and the result indicated TBAC:EG (1:2) had the stronger extraction ability for carbazole due to the higher capacity at infinite dilution (C^(∞)) ***,the separation performance of these three DESs was evaluated by experiments,and the experimental results were in good agreement with the COSMO-RS prediction *** TBAC:EG (1:2) was determined as the most promising ***,the extraction conditions of TBAC:EG (1:2) were optimized,and the extraction efficiency,distribution coefficient and selectivity of carbazole could reach up to 85.74%,30.18 and 66.10%,***,the TBAC:EG (1:2) could be recycled by using environmentally friendly water as *** addition,the separation performance of TBAC:EG (1:2) was also evaluated by real crude anthracene,the carbazole was obtained with purity and yield of 85.32%,60.27%,***,the extraction mechanism was elucidated byσ-profiles and interaction energy *** calculation results showed that the main driving force for the extraction process was the hydrogen bonding ((N–H...Cl) and van der Waals interactions (C–H...O and C–H...π),which correspondin

关键词： Carbazole Model anthracene oil deep eutectic solvents COSMO-RS Extraction mechanism

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Oxidative Desulfurization of Fuel Oil with H_(3)PO_(4)-based deep eutectic solvents

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China Petroleum Processing & Petrochemical Technology 2024年第2期26卷 178-186页

作者： Li Xiuping Zhang Jiayin Hou Liangpei Zhao Rongxiang School of Petrochemical Engineering Liaoning Petrochemical UniversityFushun 113001China

A series of Lewis-acid deep eutectic solvents (DESs) were synthesized by stirring phosphoric acid and zincchloride as raw materials at 80℃ to form H_(3)PO_(4)/nZnCl_(2) (n = 0.1, 0.25, 0.5, 0.75, 1). The DESs were characterized byFourier transform infrared spectrophotometry (FT-IR), thermogravimetry/differential thermogravimetry (TG/DTG), andelectron spray ionization mass spectrometry (ESI-MS). The DESs were used as both extractants and catalysts to removedibenzothiophene from fuels via oxidative desulfurization (ODS). Experiments were performed to investigated the influenceof factors such as composition of DES, temperature, oxidant dosage (molar ratio of O:S), DES dosage (volume ratio ofDES:oil), and number of cycles on desulfurization rate. The results indicated that the removal rate of dibenzothiophene (DBT)was affected by the Lewis acidic DESs, with that of H_(3)PO_(4)/0.25∙ZnCl_(2) reaching 96.4% under optimal conditions (Voil=5 mL,VDES=1 mL, an oxidant dosage of 6, T=50 ℃). After six cycles, the desulfurization rate of H_(3)PO_(4)/0.25∙ZnCl_(2) remained above94.1%. The apparent activation energy of dibenzothiophene (DBT) removal reaction was determined by a pseudo-first orderkinetic equation according to the Arrhenius equation to be 32.34 kJ/mol, as estimated. A reaction mechanism is proposedbased on the experimental data and characterization results.

关键词： deep eutectic solvents phosphoric acid zinc chloride oxidative desulfurization

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Exploring the thermophysical properties of natural deep eutectic solvents for gas capture applications: a comprehensive review

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Green Chemical Engineering 2024年第3期5卷 307-338页

作者： Ahmad Al-Bodour Noor Alomari Alberto Guti errez Santiago Aparicio Mert Atilhan Department of Chemical and Paper Engineering Western Michigan University Department of Chemistry University of Burgos Faculty of Sciences

With the intensifying challenge of global warming driven largely by anthropogenic activities, effective greenhouse gas capture techniques are critical. This paper focuses on the role of deep eutectic solvents(DES) as promising agents for such capture at the source. We review the key DES-based methods for greenhouse gas capture, drawing conclusions from a thorough analysis of the existing literature. In particular, we examine the effect of DES structure on gas solubilities and explore the mechanism of gas solubility in DES through molecular simulation. We present a synthesis of state-of-the-art results in this area, assessing the potential of DES as an alternative to current industrial gas capture methods. Furthermore, we propose future research directions for the design of novel DES tailored to more specific applications.

关键词： Global warming Climate change deep eutectic solvents Gas capture Gas separation

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Reshaping the imprinting strategy through the thermo-responsive moiety-derived“deep eutectic solvents”effect

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Chinese Chemical Letters 2024年第1期35卷 441-445页

作者： Huihuang Xiong Yiqun Wan Yong Fan Mengjia Xu Aiping Yan Yushan Zhang Qifei Jiang Hao Wan State Key Laboratory of Food Science and Technology Nanchang UniversityNanchang 330047China School of Chemistry and Chemical Engineering Nanchang UniversityNanchang 330031China Jiangxi Province Key Laboratory of Modern Analytical Science Nanchang UniversityNanchang 330031China Department of Computer Science University of California IrvineIrvine 92697United States

As a new concept having emerged in last few years,the“deep eutectic solvents”(DESs)effect integrated into the imprinting technology inevitably exposes design limitations of stimuli-responsive molecularly imprinted polymers(MIPs),as well as inadequate analysis of the adsorption performance of ***,a simple yet defined N-isopropylacrylamide/(3-acrylamidopropyl)trimethylammonium chloride(NIPAM/APTMAC)binary DESs system was proposed to prepare intelligent MIPs with ***,magnetic and thermo-responsive MIPs based on functional monomers-derived DESs(TMDESs-MIPs1)were synthesized,revealing DESs effect-regulated affinity/kinetics for the enhanced adsorption capability,eco-friendly thermo-regulated elution for high release efficiency,and simple magnetic separation,along with superior selectivity to rhein(RH)and good regeneration ***-DESs-MIPs1 were utilized to extract RH from Cassiae semen samples coupled with high performance liquid chromatography(HPLC),yielding satisfactory recoveries(79.47%−110.82%)and low limits of detection(LOD)(16.67μg/L).Another two kinds of MIPs adopting the thermo-responsive moiety-derived DESs effect strategy further demonstrated great applicability of such intelligent MIPs for analyses of complicated samples.

关键词： deep eutectic solvents Molecularly imprinted polymers Magnetic Thermo-responsive Thermo-regulated elution

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Photocatalytic oxidative of Keggin-type polyoxometalate ionic liquid for enhanced extractive desulfurization in binary deep eutectic solvents

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Chinese Journal of Chemical Engineering 2022年第4期35卷 205-211页

作者： Linlan Wu Zhengxin Jiao Suhang Xun Minqiang He Lei Fan Chao Wang Wenshu Yang Wenshuai Zhu Huaming Li School of Chemistry and Chemical Engineering Institute for Energy ResearchJiangsu UniversityZhenjiang 212013China School of Environment and Safety Engineering Institute of Environmental Health and Ecological SecurityJiangsu UniversityZhenjiang 212013China School of Chemistry and Chemical Engineering Yangzhou UniversityYangzhou 225002China

A series of novel binary deep eutectic solvents(DESs)composed of choline chloride(ChCl)and formic acid(HCOOH)with different molar ratios have been successfully synthesized and applied in extractive desulfurization(EDS).Keggin-type polyoxometallate ionic liquid[TTPh]_(3)PW_(12)O_(40) was prepared and used as catalyst to enhance the EDS capacity by means of photocatalytic oxidative *** of the DESs and[TTPh]_(3)PW_(12)O_(40) ionic liquid catalyst were characterized in detail by Fourier transform infrared spectroscopy spectra(FT-IR),elemental analysis,and X-ray photoelectron spectroscopy(XPS).It was found that the molar ratios of Ch Cl:HCOOH had a major impact on desulfurization performance,and the optimal desulfurization capacity 96.5%was obtained by ChCl/5 *** dibenzothiophene(DBT),the desulfurization efficiencies of 4-methylbenzothiophene(4-MDBT)and 4,6-dimethyldibenzothiophene(4,6-DMDBT),two kinds of DBT derivatives,were also investigated under the same experimental ***,the free radical scavenging experiments manifested that superoxide radical(·O_(2)^(-)) and hole(h^(+)) played important roles in the desulfurization *** further analysis of the oxidation products by gas chromatography-mass spectrometry(GC–MS),the possible reaction mechanism was ***,photocatalytic oxidative has been proved to be one of the efficient approaches for enhancing the extractive desulfurization performance in DES.

关键词： deep eutectic solvents Extractive desulfurization Ionic liquid Photocatalytic oxidative Aerobic Fuel

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Volumetric and ultrasonic properties of thiamine hydrochloride drug in aqueous solutions of choline-based deep eutectic solvents at different temperatures

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Chinese Journal of Chemical Engineering 2023年第10期62卷 21-30页

作者： Hemayat Shekaari Fariba Ghaffari Masumeh Mokhtarpour Department of Physical Chemistry University of TabrizTabrizIran

Important efforts have been made over the past years to improve the drug acts,which leads to the discovery of novel drug preparations and delivery *** optimal design of such processes requires a molecular-level understanding of the interactions between drug molecules and biological *** thermodynamic investigation provides deep and complete knowledge of interactions and the choice of appropriate and suitable production compounds in pharmaceutical ***,the analysis of drugs+co-solvents in aqueous media is the central issue in many types of research because they exert their impact by interacting with biological *** work is aimed to measure the density and speed of sound for the thiamine hydrochloride in water+deep eutectic solvents(DESs)mixtures(choline chloride/urea,choline chloride/ethylene glycol and choline chloride/glycerol)at temperature range(293.15-308.15)*** correlation of the evaluated parameters in some standard relations,the partial molar parameters *** molar volumes,Vφ,m,and apparent molar isentropic compression,κ_(s,φ,m),are *** addition,apparent molar isobaric expansion,E^(0)_(φ,m),and Hepler’s constant are computed from the density and speed of sound *** fitting the experimental Vφ,m andκ_(s,φ,m)the Redlich-Meyer equation was employed that the important quantities;standard partial molar volume,V^(0)_(m),and partial molar isentropic compression,κφ,m0,were *** thermodynamic analysis of the studied system also plays a crucial role in the pharmaceutical industry.

关键词： deep eutectic solvents Thiamine hydrochloride Density Speed of sound Redlich-Meyer equation

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Enhancing effect of choline chloride-based deep eutectic solvents with polyols on the aqueous solubility of curcumin–insight from experiment and theoretical calculation

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中国化学工程学报:英文版 2023年第7期59卷 160-168页

作者： Wen Yu Yiyang Bo Yiling Luo Xiyan Huang Rixiang Zhang Jiaheng Zhang Research Centre of Printed Flexible Electronics School of Materials Science and EngineeringHarbin Institute of TechnologyShenzhen 518055China

The development of green solvents for enhancing aqueous solubility of drug curcumin remains a challenge. This study explores the enhancing effect of deep eutectic solvents(DESs) on the aqueous solubility of curcumin(CUR) via experiment and theoretical calculation. Choline chloride-based DESs with polyols 1,2-propanediol(1,2-PDO), 1,3-propanediol, ethylene glycol, and glycerol as hydrogen bond donors were prepared and used as co-solvents. The CUR aqueous solubility increased with increasing the DESs content at temperature of 303.15-318.15 K, especially in aqueous ChCl/1,2-PDO(mole ratio 1:4) solutions. The positive apparent molar volume values and reduced density gradient analysis confirmed the existence of strong interactions between CUR and solvent. The van der Waals interactions and hydrogen bonding coexisted in DESs monomer retained the stability of DESs structure after introducing CUR. Moreover,the lower interaction energy of DESs…CUR system than that of the counterpart DESs further proved the strong interaction between CUR and DESs. The lowest interaction energy of ChCl/1,2-PDO…CUR system indicated that this system was the most stable and ChCl/1,2-PDO was promising for CUR *** work provides efficient solvents for utilizing curcumin, contributing to a deep insight into the interactions between DES and CUR at the molecular level, and the role of DESs on enhancing drugs solubility.

关键词： Choline chloride-polyol deep eutectic solvents Curcumin Aqueous solubility Theoretical calculation

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Lignocellulose pretreatment by deep eutectic solvents and related technologies:A review

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Journal of Bioresources and Bioproducts 2023年第1期8卷 33-44页

作者： Penghui Li Chi Yang Zhengwei Jiang Yongcan Jin Wenjuan Wu Jiangsu Co-Innovation Center of Efficient Processing and Utilization of Forest Resources Nanjing Forestry UniversityNanjing 210037China College of Light Industry and Food Engineering Nanjing Forestry UniversityNanjing 210037China

Lignocellulose is the main component of plants and has a wide range of *** high-value production of lignocellulose lies in the biorefinery of lignin,cellulose and *** ad-vantages and disadvantages of traditional lignocellulose pretreatment methods were summarized,and the effective pretreatment parameters were *** a green solvent system with excellent performance,deep eutectic solvents(DES)are considered to be the most potential biomass pre-treatment *** on this,the new trend and progress of DES in lignocellulose pretreatment were reviewed,focusing on the effects of distinct kinds of lignocellulose raw materials,distinct components of DES,distinct reaction conditions and assisted by microwave ultrasound on the pre-treatment of lignocellulose,and the recyclability of DES solution system was ***,the application and development direction of DES in lignocellulose pretreatment are proposed and prospected.

关键词： deep eutectic solvents Lignin Cellulose Hemicellulose Pretreatment

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Responsive switchable deep eutectic solvents:A review

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Chinese Chemical Letters 2023年第5期34卷 25-37页

作者： Jingyu Zhang Shang Li Liping Yao Yuexing Yi Lingqi Shen Zuguang Li Hongdeng Qiu College of Chemical Engineering Zhejiang University of TechnologyHangzhou 310014China College of Materials Science and Engineering Zhejiang University of TechnologyHangzhou 310014China CAS key laboratory of Chemistry of Northwestern Plant Resources/Key Laboratory for Natural Medicine of Gansu Province Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000China

deep eutectic solvents(DESs)have drawn considerable attention as a new type of green solvent since they were *** studies have shown that DESs have the potential to be used as“designable”solvents,which means that the precursors of DESs with different structures and properties can be screened to customize DESs for specific *** have found that during the sample preparation process involving DESs,the specific properties of some“smart”DESs can be switched by directing external driving forces,leading to a reversible phase transition of the target ***"smart"DESs are called switchable deep eutectic solvents(SDESs).The advent of SDES simplifies the sample pretreatment steps,reduces the use of organic solvents,and makes solvents easy to recycle,which matches the concept of green and sustainable *** with the number of previous experimental studies,the reviews and summaries on SDESs are ***,this review made a summary of the concept and research progress of SDESs based on some related works in the past decade,including composition and type,characterization,switching mechanism,*** is expected to provide a certain reference and guidance for the subsequent in-depth research of SDESs in the analytical sample pretreatment.

关键词： deep eutectic solvents Switchable solvents Reversible phase transition Sample preparation Review

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