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| 1 | Non-equilibrium thermodynamics analysis and its application in interfacial mass transfer显示文摘Interfacial transfer plays an important role in multi-phase chemical processes. However, it is difficult to describe the complex interfacial transport behavior by the traditional mass transfer model. In this paper, we describe an interfacial mass transfer model based on linear non-equilibrium thermodynamics for the analysis of the rate of interfacial transport. The interfacial transfer process rate J depends on the interface mass transfer coefficient K, interfacial area A and chemical potential gradient at the interface. Potassium compounds were selected as model systems. A model based on linear non-equilibrium thermo-dynamics was established in order to describe and predict the transport rate at the solid-solution interface. Together with accurate experimental kinetic data for potassium ions obtained using ion-selective electrodes, a general model which can be used to describe the dissolution rate was established and used to analyze ways of improving the process rate. | LU XIaoHua JI YuanHui LIU HongLai | 2011 | Science China Chemistry2011，54，10： | 8 |
| 2 | Methodology of non-equilibrium thermodynamics for kinetics research of CO_2 capture by ionic liquids显示文摘In this paper, the methodology of non-equilibrium thermodynamics is introduced for kinetics research of CO2 capture by ionic liquids, and the following three key scientific problems are proposed to apply the methodology in kinetics research of CO2 capture by ionic liquids: reliable thermodynamic models, interfacial transport rate description and accurate experimental flux. The obtaining of accurate experimental flux requires reliable experimental kinetics data and the effective transport area in the CO2 capture process by ionic liquids. Research advances in the three key scientific problems are reviewed systematically and further work is analyzed. Finally, perspectives of non-equilibrium thermodynamic research of the kinetics of CO2 capture by ionic liquids are proposed. | LU XiaoHua JI YuanHui FENG Xin JI XiaoYan | 2012 | Science China Chemistry2012，55，6： | 7 |
| 3 | Recent advances of pharmaceutical crystallization theories显示文摘As a technology of separation and purification,crystallization plays a vital role in diverse industries such as inorganic salt,pharmaceutical,and food industries,which has a huge impact on purity,crystal polymorph,crystal morphology,and particle size distribution of final products.In the past few decades,with the rapid advancement of experimental approaches and molecular simulation methods,considerable advances in the interpretation of crystallization mechanisms have been obtained,promoting the investigation and understanding of crystallization theories greatly.In this review,the advances of pharmaceutical crystallization theories in recent years from the perspectives of nucleation and crystal growth are summarized and discussed.Two thermodynamic models that are helpful in the study of the crystallization mechanisms will be introduced.In this section,the perturbed-chain statistical associating fluid theory(PC-SAFT)and a chemical-potential-gradient model will be introduced,which have been successfully applied in pharmaceutical solubility prediction,the research of dissolution mechanism as well as dissolution kinetics analysis.These two models are expected to be applied to the study of pharmaceutical crystallization process and mechanism.Furthermore,molecular simulation based on the interaction between particles can provide structural information,thermodynamics,and dynamics properties of complex systems at the molecular level,like intermolecular interaction and surface adsorption energies.Application and some shortcomings of molecular simulation,especially molecular dynamics simulation,in the field of pharmaceutical crystallization will be expounded. | Jingyun Weng Yiping Huang Dule Hao Yuanhui Ji | 2020 | Chinese Journal of Chemical Engineering2020，28，4： | 5 |
| 4 | Progress in thermodynamic simulation and system optimization of pyrolysis and gasification of biomass显示文摘Due to the shortage of fossil energy,biomass has a potential to be a very promising alternative source.Unfortunately,a large part of biomass resources worldwide causes serious environmental pollution,low value-added utilization and energy waste due to unsustainable utilization of biomass.Simulation and optimization of the thermochemical utilization of biomass resources is a hot issue in the industry and academia,which can provide the relationship between the utilizations of biomass with sustainable objective and compositions of biomass,operational parameters,etc.This review focused on the theoretical research progress of sustainable utilization of biomass resources from three aspects:basic thermochemical data estimation,process simulation and system optimization of pyrolysis and gasification.And the application of artificial intelligence as a tool in the field of above three aspects was also introduced.Advantages and limitations of current methods,as well as future opportunities and challenges were also discussed. | Yang Zhang Yuanhui Ji Hongliang Qian | 2021 | Green Chemical Engineering2021，2，3： | 4 |
| 5 | Formation of porous crystals by coupling of dissolution and nucleation process in fractional crystallization 显示文摘 | Liu Cbang Ji Yuanhui Bai Yang | 2007 | Fluid Phase Equilibria2007，261，： | 1 |
| 6 | Modeling mass transfer of CO_2 in brine at high pressures by chemical potential gradient显示文摘To investigate long-term CO2 behavior in geological formations and quantification of possible CO2 leaks, it is crucial to investigate the potential mobility of CO2 dissolved in brines over a wide range of spatial and temporal scales and density distributions in geological media. In this work, the mass transfer of aqueous CO 2 in brines has been investigated by means of a chemical potential gradient model based on non-equilibrium thermodynamics in which the statistical associating fluid theory equation of state was used to calculate the fugacity coefficient of CO2 in brine. The investigation shows that the interfacial concentration of aqueous CO2 and the corresponding density both increase with increasing pressure and decreasing temperature; the effective diffusion coefficients decrease initially and then increase with increasing pressure; and the density of the CO2 -disolved brines increases with decreasing CO2 pressure in the CO2 dissolution process. The aqueous CO2 concentration profiles obtained by the chemical potential gradient model are considerably different from those obtained by the concentration gradient model, which shows the importance of considering non-ideality, especially when the pressure is high. | JI YuanHui JI XiaoYan LU XiaoHua TU YongMing | 2013 | Science China Chemistry2013，56，6： | 1 |
| 7 | Subpixel snow mapping of the Qinghai-Tibet Plateau using MODIS data显示文摘 | Zhu Ji Shi Jiancheng Wang Yuanhui | 2012 | International Journal of Applied Earth Observation and Geoinformation2012，18，： | 1 |
| 8 | Integrated computer-aided formulation design:A case study of andrographolide/cyclodextrin ternary formulation显示文摘Current formulation development strongly relies on trial-and-error experiments in the laboratory by pharmaceutical scientists,which is time-consuming,high cost and waste materials.This research aims to integrate various computational tools,including machine learning,molecular dynamic simulation and physiologically based absorption modeling(PBAM),to enhance andrographolide(AG)/cyclodextrins(CDs)formulation design.The light GBM prediction model we built before was utilized to predict AG/CDs inclusion's binding free energy.AG/γ-CD inclusion complexes showed the strongest binding affinity,which was experimentally validated by the phase solubility study.The molecular dynamic simulation was used to investigate the inclusion mechanism between AG andγ-CD,which was experimentally characterized by DSC,FTIR and NMR techniques.PBAM was applied to simulate the in vivo behavior of the formulations,which were validated by cell and animal experiments.Cell experiments revealed that the presence of D-α-Tocopherol polyethylene glycol succinate(TPGS)significantly increased the intracellular uptake of AG in MDCKMDR1 cells and the absorptive transport of AG in MDCK-MDR1 monolayers.The relative bioavailability of the AG-CD-TPGS ternary system in rats was increased to 2.6-fold and 1.59-fold compared with crude AG and commercial dropping pills,respectively.In conclusion,this is the first time to integrate various computational tools to develop a new AG-CD-TPGS ternary formulation with significant improvement of aqueous solubility,dissolution rate and bioavailability.The integrated computational tool is a novel and robust methodology to facilitate pharmaceutical formulation design. | Haoshi Gao Yan Su Wei Wang Wei Xiong Xiyang Sun Yuanhui Ji Hua Yu Haifeng Li Defang Ouyang | 2021 | Asian Journal of Pharmaceutical Sciences2021，16，4： | 1 |
| 9 | Subpixel snow mapping of the Qinghai-Tibet Plateau using MODIS data显示文摘 | Zbu Ji Shi Jiancheng Wang Yuanhui | | 0，，： | 1 |
| 10 | Formation of porous crystals by coupling of dissolution and nucleation process in fractional crystallization 显示文摘 | Liu Chang Ji Yuanhui Bai Yang | 2007 | Fluid Phase Equilibria2007，261，： | 1 |
| 11 | Theoretical limiting concentration for mineralization of trichloromethane and dichloromethane in aqueous solutions by AOPs显示文摘It is widely stated that most organic contaminants could be completely mineralized by Advanced Oxidation Processes(AOPs). This statement means that the concentration of the organic contaminant at equilibrium(limiting concentration,LC)is low enough to be neglected.However,for environmental safety,especially drinking water safety,this statement needs to be verified from chemical engineering thermodynamic analysis.In this paper,trichloromethane(CHCl3)and dichloromethane(CH2Cl2) are selected as the model systems,and the equilibrium concentration(theoretical limiting concentration,TLC)for the mineralization of chlorinated methanes in aqueous solutions at the different initial concentrations of chlorinated methanes,pH values and·OH concentrations by AOPs are investigated by thermodynamic analysis.The results in this paper show that the TLC for the mineralization of CHCl3 and CH2Cl2 with·OH increases with increasing initial concentrations of CHCl3 and CH2Cl2,decreases with increasing concentration of·OH,and the TLC for the mineralization of CHCl3 decreases with increasing pH values except that the pH value changes from 3.0 to 3.5.For the mineralization of CH2Cl2 with·OH,at the concentrations of·OH obtained from the literature,there is no obvious change of the TLC with pH values,while as the concentrations of·OH increase by 10 and 100 times,the TLC decreases with the increasing pH values from 2.0 to 3.0 and from 3.5 to 4.5,and increases with the increasing pH values from 3.0 to 3.5 and from 4.5 to 5.0.The investigations in this paper imply that high concentration of·OH,a bit higher pH values(4.0–5.0)in acid environment and low initial concentrations of the organic contaminants are beneficial for the complete mineralization of chlorinated methanes by AOPs. | JI YuanHui HUANG WenJuan LU XiaoHua YANG ZhuHong FENG Xin | 2011 | Science China Chemistry2011，54，3： | 0 |
| 12 | Effects of heavy metal ions Cu^(2+)/Pb^(2+)/Zn^(2+)on kinetic rate constants of struvite crystallization显示文摘Struvite(MAP)crystallization technology is widely used to treat ammonia nitrogen in waste effluents of its simple operation and good removal efficiency.However,the presence of heavy metal ions in the waste effluents causes problems such as slow crystallization rate and small crystal size,limiting the recovery rate and economic value of the MAP.The present study was conducted to investigate the effects of concentrations of three heavy metal ions(Cu^(2+),Zn^(2+),and Pb^(2+))on the crystal morphology,crystal size,average growth rate,and crystallization kinetics of MAP.A relationship was established between the kinetic rate constant Ktcalculated by the chemical gradient model and the concentrations of heavy metal ions.The results showed that low concentrations of heavy metal ions in the solution created pits on the MAP surface,and high level of heavy metal ions generated flocs on the MAP surface,which were composed of metal hydroxides,thus inhibiting crystal growth.The crystal size,average growth rate,MAP crystallization rate,and kinetic rate constant Ktdecreased with the increase in heavy metal ion concentration.Moreover,the Ktdemonstrated a linear relationship with the heavy metal concentration ln(C/C~*),which provided a reference for the optimization of the MAP crystallization process in the presence of heavy metal ions. | Guangyuan Chen Tong Zhou Meng Zhang Zhongxiang Ding Zhikun Zhou Yuanhui Ji Haiying Tang Changsong Wang | 2023 | Chinese Journal of Chemical Engineering2023，57，5： | 0 |
| 13 | Photocatalytic activation of sulfite by N-doped porous biochar/MnFe_(2)O_(4) interface-driven catalyst for efficient degradation of tetracycline显示文摘A novel photo-catalytic system composed of N-doped biochars(NBCs),MnFe_(2)O_(4) and sulfite activation under ultraviolet(NBCs/MnFe_(2)O_(4)/sulfite/UV)was constructed to realize the efficient eliminate of tetracycline(TC).As the carrier of MnFe_(2)O_(4),NBCs were synthesized from alfalfa,which has large specific surface area,graphite like structure and hierarchical porous structure.The adsorption isotherm indicated that NBCs/MnFe_(2)O_(4)-2:1 had the best adsorption performance for TC(347.56 mg g^(-1)).Through synergistic adsorption and photocatalysis,the removal rate of TC reached 84%,which was significantly higher than that of MnFe_(2)O_(4).Electrochemical impedance spectroscopy(EIS)and Photoluminescence(PL)characterization results showed that the introduction of NBCs improved the separation efficiency of photogenerated electron and hole pairs and enhanced the photocatalytic performance.Moreover,the adsorption,degradation mechanism and degradation path of TC by the catalyst were systematically analyzed by coupling HPLC–MS measurement with the theoretical calculation.Considering the advantages of excellent degradation performance,low cost,easy separation and environmental friendliness of NBCs/MnFe_(2)O_(4),this work was expected to provide a new path for the practical application of biochar. | Long Cheng Yuanhui Ji | 2024 | Green Energy & Environment2024，9，3： | 0 |
| 14 | Modeling of specific structure crystallization coupling with dissolution显示文摘In this paper,the research framework for specific structure crystallization modeling has been proposed in which four steps are required in order to investigate the rigorous crystallization modeling by thermodynamics.The first is the activity coefficient model of the solution,the second is Solid-Liquid equilibrium,the third and fourth are the dissolution and crystallization kinetics modeling,respectively.Our investigations show that the mechanisms of complex structure formation and microphase transition can be analyzed by combining the dissolution and crystallization kinetics modeling.Moreover,the formation mechanism of the porous KCl has been analyzed,which may provide a reference for the porous structure formation in the advanced material synthesis. | Yuanhui JI Hongliang QIAN Chang LIU Xiaoyan JI Xiaohua LU Xin FENG | 2010 | Frontiers of Chemical Science and Engineering2010，4，1： | 0 |
| 15 | Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms显示文摘In this work,the influence of the initial chemical potential gradient,stirring speed,and polymer type on sulfamethoxazole(SMX)crystal growth kinetics was systematically investigated through density functional theory(DFT)calculations,experimental measurements and the two-step chemical potential gradient model.To investigate the influence of different conditions on the thermodynamic driving force of SMX crystal growth,SMX solubilities in different polymer solutions were studied.Four model polymers effectively improved SMX solubility.It was further found that polyvinylpyrrolidone(PVP)and hydroxypropyl methyl cellulose(HPMC)played a crucial role in inhibiting SMX crystal growth.However,polyethylene glycol(PEG)promoted SMX crystal growth.The effect of the polymer on the crystal growth mechanisms of SMX was further analyzed by the two-step chemical potential gradient model.In the system containing PEG 6000,crystal growth is dominated by the surface reaction.However,in the system containing PEG 20000,crystal growth is dominated by both the surface reaction and diffusion.In addition,DFT calculations results showed that HPMC and PVP could form strong and stable binding energies with SMX,indicating that PVP and HPMC had the potential ability to inhibit SMX crystal growth. | Qiao Chen Mingdong Zhang Yuanhui Ji | 2023 | Frontiers of Chemical Science and Engineering2023，17，10： | 0 |
| 16 | A Coding Sequence-Embedded Principle Governs Translational Reading Frame Fidelity显示文摘Upon initiation at a start codon,the ribosome must maintain the correct reading frame for hundreds of codons in order to produce functional proteins.While some sequence elements are able to trigger programmed ribosomal frameshifing(PRF),very little is known about how the ribosome normally prevents spontaneous frameshif errors that can have dire consequences if uncorrected.Using high resolution ribosome profling data sets,we discovered that the translating ribosome uses the 3�end of 18S rRNA to scan the AUG-like codons afer the decoding process.Te postdecoding mRNA:rRNA interaction not only contributes to predominant translational pausing,but also provides a retrospective mechanism to safeguard the ribosome in the correct reading frame.Partially eliminating the AUG-like“sticky”codons in the reporter message leads to increased+1 frameshif errors.Remarkably,mutating the highly conserved CAU triplet of 18S rRNA globally changes the codon“stickiness”.Further supporting the role of“sticky”sequences in reading frame maintenance,the codon composition of open reading frames is highly optimized across eukaryotic genomes.Tese results suggest an important layer of information embedded within the protein-coding sequences that instructs the ribosome to ensure reading frame fdelity during translation. | Ji Wan Xiangwei Gao Yuanhui Mao Xingqian Zhang Shu-Bing Qian | 2018 | Research2018，，1： | 0 |
| 17 | Preface to special issue on frontiers of chemical engineering thermodynamics显示文摘“Thermodynamics is the only physical theory of universal content concerning which I am convinced that,within the framework of the applicability of its basic concepts,it will never be overthrown.”—Albert Einstein Chemical Engineering plays an essential role in modern society.It has been used to produce a wide variety of important materials,for example,the plastic drinking-water bottles,the jet fuels for transoceanic flights,and raw materials for assembling CPUs.Chemical Engineering is also on the frontline to manufacture massive masks,gloves,testing kits,and vaccines to fight against COVID-19 globally. | Xiaoyan Ji Yuanhui Ji Xiaohua Lu | 2021 | Chinese Journal of Chemical Engineering2021，34，3： | 0 |
| 18 | Hollow MnO_2/GNPs serving as a multiresponsive nanocarrier for controlled drug release显示文摘In this work,hollow manganese dioxide/gold nanoparticle(MnO2/GNPs)hybrid drug nanocarriers were prepared by coupling the gold nanoparticles(GNPs)with hollow structure manganese dioxide(MnO2).Among them,GNPs have been used as near-infrared(NIR)-responsive element for photothermal effect under NIR laser irradiation.The glutathione(GSH)-responsive and p H-responsive performances of drug release were derived from hollow MnO2.Particularly,Doxorubicin hydrochloride(DOX)can be loaded into hollow MnO2/GNPs with the drug loading efficiency up to 82.0%.Moreover,the photothermal effect and GSH-/pH-responsive properties of hollow MnO2/GNPs were investigated.The hollow MnO2/GNPs possessed satisfactory drug release efficiency(ca.87.4%of loaded drug released in 12 h)and have high photothermal conversion efficiency,multiresponsive properties,and degradability.Finally,the kinetics of drug release was discussed in detail.Thus,our finding highlights that the multiresponsive nanocarriers are of great potential in the field of drug controlled release. | Zheng Zhang Yuanhui Ji Wei Chen | 2020 | Chinese Journal of Chemical Engineering2020，28，5： | 0 |
| 19 | A novel interfacial thermodynamic model for predicting solubility of nanoparticles coated by stabilizers显示文摘To improve the stability of nanoparticles in aqueous solution,polymer or surfactant,etc.are often added in solutions during the preparation process of nanoparticles,which can induce new interfaces that influence the solubility of nanoparticles.In this work,a novel interfacial thermodynamic model for describing the Gibbs energy of the nanoparticles coated by stabilizers was proposed to predict the solubility of nanoparticles.Within the developed model,the activity coefficient of nano metal system was determined by Davies model and that of nano drug system by Perturbed-Chain Statistical Associating Fluid Theory(PC-SAFT).The Gibbs energy of the interface was established as a function of molecular parameters via the application for nano metal system.Furthermore,the model was further used to predict the solubility of nano drugs itraconazole,fenofibrate,and griseofulvin.It was found that the Gibbs energy of the interface plays an important role especially when the radius of nano metal is less than 40 nm,and the developed model can predict the solubility of nano drug with high accuracy in comparison with the experimental data as well as predict the changing trend of solubility of nano drugs that increases as the particle size decreases.Meanwhile,the stabilization mechanism of stabilizers on nano drugs was studied which provided theoretical guidance for the selection of polymer or surfactant stabilizer.These findings showed that the developed model can provide a reliable prediction of the solubility of nanoparticles and help to comprehend the stabilization mechanism of the stabilizers on nano drugs with different particle sizes,which is expected to provide important information for the design of nano drugs formulations. | Kai Ge Yuanhui Ji Xiaohua Lu | 2021 | Chinese Journal of Chemical Engineering2021，34，3： | 0 |
| 20 | Machine learning with active pharmaceutical ingredient/polymer interaction mechanism:Prediction for complex phase behaviors of pharmaceuticals and formulations显示文摘The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients(APIs)with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceutical formulations.In this work,a developed machine-learning model efficiently predicts the solubility of APIs in polymers by learning the phase equilibrium principle and using a few molecular descriptors.Under the few-shot learning framework,thermodynamic theory(perturbed-chain statistical associating fluid theory)was used for data augmentation,and computational chemistry was applied for molecular descriptors'screening.The results showed that the developed machine-learning model can predict the API-polymer phase diagram accurately,broaden the solubility data of APIs in polymers,and reproduce the relationship between API solubility and the interaction mechanisms between API and polymer successfully,which provided efficient guidance for the development of pharmaceutical formulations. | Kai Ge Yiping Huang Yuanhui Ji | 2024 | Chinese Journal of Chemical Engineering2024，66，2： | 0 |
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