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固体氧化物燃料电池 8

固体废物 4

资源化利用 4

SOFC 2

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LED，颜色漂移，光通量衰减，流明衰减 1

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Mittag-Leffler稳定性；分数阶；四元数神经网络；脉冲 1

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Measurement and correlation of the solid-liquid equilibrium of 2-(

Yanhong SUN, Zhiyong LI, Chuang XIE, Wei CHEN, Cui ZHANG

《化学科学与工程前沿（英文）》 2013年第7卷第1期页码 110-115 doi: 10.1007/s11705-013-1316-7

摘要： In this work, the enthalpy of fusion and melting points of 2-( -butyl)-5-methylphenol (2B5MP) and 2-( -butyl)-4-methylphenol (2B4MP) were measured by differential scanning calorimetry (DSC). The binary solid-liquid equilibrium (SLE) of both compounds were predicted by integrated computer aided system (ICAS) and measured by DSC. The corresponding eutectic molar composition is 0.6998 and the eutectic temperature is 281.96 K. The quasi-static heat capacities of 2B5MP and 2B4MP were evaluated by stochastic temperature modulation DSC technique (TOPEM). The SLE experimental data were correlated using the Margules, Wilson, and non-random two liquid (NRTL) equations and a good agreement between measurement and calculation could be obtained.

关键词： solid-liquid equilibrium (SLE) eutectic integrated computer aided system (ICAS) TOPEM correlation

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A computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-property relationship

《化学科学与工程前沿（英文）》 2022年第16卷第2期页码 152-167 doi: 10.1007/s11705-021-2060-z

摘要： Chemical industry is always seeking opportunities to efficiently and economically convert raw materials to commodity chemicals and higher value-added chemical-based products. The life cycles of chemical products involve the procedures of conceptual product designs, experimental investigations, sustainable manufactures through appropriate chemical processes and waste disposals. During these periods, one of the most important keys is the molecular property prediction models associating molecular structures with product properties. In this paper, a framework combining quantum mechanics and quantitative structure-property relationship is established for fast molecular property predictions, such as activity coefficient, and so forth. The workflow of framework consists of three steps. In the first step, a database is created for collections of basic molecular information; in the second step, quantum mechanics-based calculations are performed to predict quantum mechanics-based/derived molecular properties (pseudo experimental data), which are stored in a database and further provided for the developments of quantitative structure-property relationship methods for fast predictions of properties in the third step. The whole framework has been carried out within a molecular property prediction toolbox. Two case studies highlighting different aspects of the toolbox involving the predictions of heats of reaction and solid-liquid phase equilibriums are presented.

关键词： molecular property quantum mechanics quantitative structure-property relationship heat of reaction solid-liquid phase equilibrium

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Many-body dissipative particle dynamics simulation of wetting phenomena

Ying ZHAO, Ye YUE, Xianren ZHANG, Shuangyang LI, Atul SAJJANHAR,

《化学科学与工程前沿（英文）》 2010年第4卷第3期页码 280-282 doi: 10.1007/s11705-009-0278-2

摘要： With the development of the simulation of particle dynamics, the traditional dissipative particle dynamics (DPD) method can not satisfy the needs of research in static or dynamic wetting phenomena. However, the Many-body DPD approach extends the ability of the traditional method to simulate the interface between solid and liquid or some other situation. In this paper, we propose a Many-body DPD program to simulate the solid-liquid interface and get satisfactory results.

关键词： development satisfactory traditional dissipative phenomena solid-liquid interface

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A multiscale material model for heterogeneous liquid droplets in solid soft composites

《结构与土木工程前沿（英文）》 2021年第15卷第5期页码 1292-1299 doi: 10.1007/s11709-021-0771-3

摘要： Liquid droplets in solid soft composites have been attracting increasing attention in biological applications. In contrary with conventional composites, which are made of solid elastic inclusions, available material models for composites including liquid droplets are for highly idealized configurations and do not include all material real parameters. They are also all deterministic and do not address the uncertainties arising from droplet radius, volume fraction, dispersion and agglomeration. This research revisits the available models for liquid droplets in solid soft composites and presents a multiscale computational material model to determine their elastic moduli, considering nearly all relevant uncertainties and heterogeneities at different length scales. The effects of surface tension at droplets interface, their volume fraction, size, size polydispersity and agglomeration on elastic modulus, are considered. Different micromechanical material models are incorporated into the presented computational framework. The results clearly indicate both softening and stiffening effects of liquid droplets and show that the model can precisely predict the effective properties of liquid droplets in solid soft composites.

关键词： liquid in solid soft composite computational modeling multiscale model heterogeneity

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and DFT insights into nitrogen and sulfur co-doped carbon nanotubes for effective desulfurization of liquidphases: Equilibrium & kinetic study

《环境科学与工程前沿（英文）》 2021年第15卷第5期 doi: 10.1007/s11783-021-1397-3

摘要：

• Synthesis of NS-CNTS is used in a high desulfurization performance.

关键词： Dibenzothiophene (DBT) Tertiary methyl mercaptan Adsorption Carbon nano tube (CNT) Desulfurization Doping

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Study of the robustness of a low-temperature dual-pressure process for removal of CO

Stefania Moioli, Laura A. Pellegrini, Paolo Vergani, Fabio Brignoli

《化学科学与工程前沿（英文）》 2018年第12卷第2期页码 209-225 doi: 10.1007/s11705-017-1688-1

摘要： The growing use of energy by most of world population and the consequent increasing demand for energy are making unexploited low quality gas reserves interesting from an industrial point of view. To meet the required specifications for a natural gas grid, some compounds need to be removed from the sour stream. Because of the high content of undesired compounds (i.e., CO ) in the stream to be treated, traditional purification processes may be too energy intensive and the overall system may result unprofitable, therefore new technologies are under study. In this work, a new process for the purification of natural gas based on a low temperature distillation has been studied, focusing on the dynamics of the system. The robustness of the process has been studied by dynamic simulation of an industrial-scale plant, with particular regard to the performances when operating conditions are changed. The results show that the process can obtain the methane product with a high purity and avoid the solidification of carbon dioxide.

关键词： CO₂ capture innovative process cryogenic distillation dynamic simulation solid-liquid-vapor equilibrium

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Flow behavior of liquid-solid coupled system of piezoelectric micropump

LU Lijun, WU Jiankang

《机械工程前沿（英文）》 2008年第3卷第1期页码 50-54 doi: 10.1007/s11465-008-0003-8

摘要： This paper employs a shallow water model and the finite element method to approximate periodical flows of a micropump to a two-dimensional thickness-averaged flow. A liquid-solid coupled system equation of the micropump is presented. Through the mode analysis of the liquid-solid coupled system, the first-order natural frequency, diaphragm vibration shape and amplitude-frequency relationship are obtained. The vibration response of the diaphragm is calculated when an external electric field is applied. Based on the thickness-averaged flow equation, the periodical flow of the micropump is studied using the finite volume method to investigate the flow behavior and flow rate-frequency characteristics. Numerical results indicate that an optimal working frequency can be obtained, at which the flow rate of the micropump achieves the maximum when the external electric voltage is fixed.

关键词： amplitude-frequency relationship first-order micropump diaphragm vibration electric

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Detection of geosmin and 2-methylisoborneol by liquid-liquid extraction-gas chromatograph mass spectrum(LLE-GCMS) and solid phase extraction-gas chromatograph mass spectrum (SPE-GCMS)

MA Xiaoyan, CHEN Beibei, LI Qingsong, ZHANG Qiaoli, GU Guofen

《环境科学与工程前沿（英文）》 2007年第1卷第3期页码 286-291 doi: 10.1007/s11783-007-0048-7

摘要： Two sample preparation methods were introduced and compared in this paper to establish a simple, quick and exact analysis of geosmin and 2-methylisoborneol. LC-18 column was employed in solid phase extraction (SPE), 1.0 mL of hexane was adopted in liquid-liquid extraction (LLE), and the extracts were analyzed by gas chromatograph mass spectrum (GCMS) in selected ion mode. Mean recoveries of SPE were low for 2-methylisoborneol (2-MIB) and geosmin (GSM) with values below 50%. For LLE, the recoveries were satisfyingly above 50% for 2-MIB and 80% for GSM. Detection limits of the LLE method were as low as 1.0 ng/L for GSM and 5.0 ng/L for 2-MIB. A year-long investigation on odor chemicals of drinking water in Shanghai demonstrated that in the summer, there was a serious odor problem induced by a high concentration of 2-MIB. The highest concentration of 152.82 ng/L appeared in July in raw water, while GSM flocculation was minimal with concentrations below odor threshold.

关键词： summer flocculation simple Shanghai spectrum

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Modeling the methyldiethanolamine-piperazine scrubbing system for CO

Stefania Moioli,Laura A. Pellegrini

《化学科学与工程前沿（英文）》 2016年第10卷第1期页码 162-175 doi: 10.1007/s11705-016-1555-5

摘要： Aqueous solutions of methyldiethanolamine (MDEA) and piperazine (PZ) are commonly used solvent nowadays. In this work a thermodynamic analysis with the Electrolyte-NRTL model has been performed for systems composed of acidic gases and MDEA+PZ aqueous solution. ASPEN Plus has been used for thermodynamic modeling. Values of binary interaction parameters for liquid phase activity coefficients have been estimated from regressions of experimental data. Moreover, the influence of the interactions between ion pairs and MDEA or PZ molecular species has been analyzed. The final aim is to obtain a reliable tool for design and simulation of absorption and stripping columns, fundamentals also in order to carry out energy saving studies.

关键词： vapor-liquid equilibrium methyldietanolamine piperazine regression Electrolyte-NRTL

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Ultrafast solid-liquid-vapor phase change of a thin gold film irradiated by femtosecond laser pulses

Jing HUANG, Yuwen ZHANG, J. K. CHEN, Mo YANG

《能源前沿（英文）》 2012年第6卷第1期页码 1-11 doi: 10.1007/s11708-012-0179-9

摘要： Effects of different parameters on the melting, vaporization and resolidification processes of thin gold film irradiated by femtosecond pulses and pulse train were systematically studied. The classical two-temperature model was adopted to depict the non-equilibrium heat transfer in electrons and lattice. The melting and resolidification processes, which was characterized by the solid-liquid interfacial velocity, as well as elevated melting temperature and depressed solidification temperature, was obtained by considering the interfacial energy balance and nucleation dynamics. Vaporization process which leads to ablation was described by tracking the location of liquid-vapor interface with an iterative procedure based on energy balance and gas kinetics law. The parameters in discussion included film thickness, laser fluence, pulse duration, pulse number, repetition rate, pulse train number, etc. Their effects on the maximum lattice temperature, melting depth and ablation depth were discussed based on the simulation results.

关键词： melting evaporation nucleation dynamics nanoscale heat transfer

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Simulation on thermodynamic state of ammonia carbonation at low temperature and low pressure

Jingcai ZHAO, Xingfu SONG, Ze SUN, Jianguo YU

《化学科学与工程前沿（英文）》 2013年第7卷第4期页码 447-455 doi: 10.1007/s11705-013-1370-1

摘要： This study on thermodynamic property of NH -CO -H O system provided the basic data for ammonia carbonation. Simulations on vapor-liquid equilibrium (VLE) of ammonia carbonation with different physical properties were discussed in NH -H O and NH -CO -H O systems, respectively. The results indicated that at low temperature (303.15 K–363.15 K) and pressure (0.1–0.4 MPa), the PR (Peng-Robinson) equation was suitable for the description of the thermodynamic state in NH -H O system. NRTL (Non-Random-Two-Liquid) series models were selected for NH -CO -H O mixed electrolyte solution system. VLE data regression results showed that NRTL series models were suitable for describing thermodynamic properties of NH -CO -H O system, because average relative error fitting with each model was about 1%. As an asymmetric electrolytes model in NRTL model, E–NRTLRK (Electrolyte NRTL Redlich Kwong) could most accurately fit VLE data of NH -CO -H O system, with fitting error less than 1%. In the extent temperature range of 273.15 K–363.15 K, the prediction of product component using E-NRTLRK model for ammonia carbonation agreed well with the data reported in literature.

关键词： vapor-liquid equilibrium activity coefficient carbon dioxide ammonia NRTL

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Development of mobile miniature natural gas liquefiers

Yanxing ZHAO, Maoqiong GONG, Haocheng WANG, Hao GUO, Xueqiang DONG

《能源前沿（英文）》 2020年第14卷第4期页码 667-682 doi: 10.1007/s11708-020-0695-y

摘要： With increasing consumption of natural gas (NG), small NG reservoirs, such as coalbed methane and oil field associated gas, have recently drawn significant attention. Owing to their special characteristics (e.g., scattered distribution and small output), small-scale NG liquefiers are highly required. Similarly, the mixed refrigerant cycle (MRC) is suitable for small-scale liquefaction systems due to its moderate complexity and power consumption. In consideration of the above, this paper reviews the development of mobile miniature NG liquefiers in Technical Institute of Physics and Chemistry (TIPC), China. To effectively liquefy the scattered NG and overcome the drawbacks of existing technologies, three main improvements, i.e., low-pressure MRC process driven by oil-lubricated screw compressor, compact cold box with the new designed heat exchangers, and standardized equipment manufacturing and integrated process technology have been made. The development pattern of “rapid cluster application and flexible liquefaction center” has been eventually proposed. The small-scale NG liquefier developed by TIPC has reached a minimum liquefaction power consumption of about 0.35 kW·h/Nm . It is suitable to exploit small remote gas reserves which can also be used in boil-off gas reliquefaction and distributed peak-shaving of pipe networks.

关键词： natural gas mobile miniature liquefiers mixed refrigerant cycle vapor liquid equilibrium heat transfer

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Thermodynamic analysis of reaction pathways and equilibrium yields for catalytic pyrolysis of naphtha

《化学科学与工程前沿（英文）》 2022年第16卷第12期页码 1700-1712 doi: 10.1007/s11705-022-2207-6

摘要： The chain length and hydrocarbon type significantly affect the production of light olefins during the catalytic pyrolysis of naphtha. Herein, for a better catalyst design and operation parameters optimization, the reaction pathways and equilibrium yields for the catalytic pyrolysis of C_5–8 n/iso/cyclo-paraffins were analyzed thermodynamically. The results revealed that the thermodynamically favorable reaction pathways for n/iso-paraffins and cyclo-paraffins were the protolytic and hydrogen transfer cracking pathways, respectively. However, the formation of light paraffin severely limits the maximum selectivity toward light olefins. The dehydrogenation cracking pathway of n/iso-paraffins and the protolytic cracking pathway of cyclo-paraffins demonstrated significantly improved selectivity for light olefins. The results are thus useful as a direction for future catalyst improvements, facilitating superior reaction pathways to enhance light olefins. In addition, the equilibrium yield of light olefins increased with increasing the chain length, and the introduction of cyclo-paraffin inhibits the formation of light olefins. High temperatures and low pressures favor the formation of ethylene, and moderate temperatures and low pressures favor the formation of propylene. n-Hexane and cyclohexane mixtures gave maximum ethylene and propylene yield of approximately 49.90% and 55.77%, respectively. This work provides theoretical guidance for the development of superior catalysts and the selection of proper operation parameters for the catalytic pyrolysis of C_5–8 n/iso/cyclo-paraffins from a thermodynamic point of view.

关键词： naphtha catalytic pyrolysis reaction pathway equilibrium yield

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An efficient resin for solid-phase extraction and determination by UPLCMS/MS of 44 pharmaceutical personal

Feng Zhu, Zhijian Yao, Wenliang Ji, Deye Liu, Hao Zhang, Aimin Li, Zongli Huo, Qing Zhou

《环境科学与工程前沿（英文）》 2020年第14卷第3期 doi: 10.1007/s11783-020-1228-y

摘要： A hydrophilic resin (GCHM) was facile synthesis and characterized. Average absolute recovery of GCHM (75.6%) performs better than Oasis® HLB. Detection limits of method (SPE-UPLC-MS/MS) ranged between 0.03 and 0.6 ng/L. 22 PPCPs were determined in environmental waters ranging from 0.5 to 1590 ng/L. In this study, a hydrophilic resin named GCHM was fabricated based on poly(N-vinyl pyrrolidone-co-divinylbenzene), characterized, and applied as a solid-phase extraction (SPE) material. Up to 44 pharmaceuticals and personal care products (PPCPs) belonging to 10 classes were recovered in environmental water samples. Different variables affecting extraction, such as adsorbent amount, sample pH, and loading speed, were optimized. Under optimal conditions, the average absolute recovery of 44 PPCPs was 75.6% using GCHM, indicating a better performance than the commercial Oasis® HLB. SPE with home-made hydrophilic polymeric sorbent followed by ultra-performance liquid chromatography and tandem mass spectrometry was validated, and the method achieved good linearity (r2>0.991, for all analytes). In addition, the method detection limits of target compounds ranged from 0.03 to 0.6 ng/L. The developed method was applied to determine PPCPs in 10 environmental water samples taken from the Yangtze River, Huaihe River, and Taihu Lake, 1 groundwater sample from Changzhou in Jiangsu Province, 1 wastewater sample from Xiamen and 2 seawater samples from the Jiulong River in Fujian Province, China. In these samples, 22 compounds were determined at levels ranging from 0.5 to 1590 ng/L.

关键词： Hydrophilic resin Solid phase extraction Pharmaceuticals and personal care product Ultra-performance liquid chromatography and tandem mass spectrometry Environmental water

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Flow boiling heat transfer in circulating fluidized bed

Xiaoguang REN , Jiangdong ZHENG , Sefiane KHELLIl , Arumemi-Ikhide MICHAEL ,

《能源前沿（英文）》 2009年第3卷第1期页码 85-89 doi: 10.1007/s11708-008-0067-5

摘要： In order to enhance heat transfer and mitigate contamination in the boiling processes, a new type of vapor-liquid-solid (3-phase) circulating fluidized bed boiling system has been designed, combining a circulating fluidized bed with boiling heat transfer. Experimental results show an enhancement of the boiling curve. Flow visualization studies concerning flow hydrodynamics within the riser column are also conducted whose results are presented and discussed.

关键词： vapor-liquid-solid three phase flow boiling heat transfer circulating fluidized bed

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标题作者时间类型操作

Measurement and correlation of the solid-liquid equilibrium of 2-(

Yanhong SUN, Zhiyong LI, Chuang XIE, Wei CHEN, Cui ZHANG

期刊论文

A computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-property relationship

期刊论文

Many-body dissipative particle dynamics simulation of wetting phenomena

Ying ZHAO, Ye YUE, Xianren ZHANG, Shuangyang LI, Atul SAJJANHAR,

期刊论文

A multiscale material model for heterogeneous liquid droplets in solid soft composites

期刊论文

and DFT insights into nitrogen and sulfur co-doped carbon nanotubes for effective desulfurization of liquidphases: Equilibrium & kinetic study

期刊论文

Study of the robustness of a low-temperature dual-pressure process for removal of CO

Stefania Moioli, Laura A. Pellegrini, Paolo Vergani, Fabio Brignoli

期刊论文

Flow behavior of liquid-solid coupled system of piezoelectric micropump

LU Lijun, WU Jiankang

期刊论文

Detection of geosmin and 2-methylisoborneol by liquid-liquid extraction-gas chromatograph mass spectrum(LLE-GCMS) and solid phase extraction-gas chromatograph mass spectrum (SPE-GCMS)

MA Xiaoyan, CHEN Beibei, LI Qingsong, ZHANG Qiaoli, GU Guofen

期刊论文

Modeling the methyldiethanolamine-piperazine scrubbing system for CO

Stefania Moioli,Laura A. Pellegrini

期刊论文

Ultrafast solid-liquid-vapor phase change of a thin gold film irradiated by femtosecond laser pulses

Jing HUANG, Yuwen ZHANG, J. K. CHEN, Mo YANG

期刊论文

Simulation on thermodynamic state of ammonia carbonation at low temperature and low pressure

Jingcai ZHAO, Xingfu SONG, Ze SUN, Jianguo YU

期刊论文

Development of mobile miniature natural gas liquefiers