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Understanding the rate-limiting step adsorption kinetics onto biomaterials for mechanism adsorption control 了解生物材料的限速吸附动力学,实现机制吸附控制
IF 0.7 4区 化学 Q4 Chemistry Pub Date : 2024-01-01 DOI: 10.1177/14686783241226858
Sahmoune Mohamed Nasser, M. Abbas, Mohamed Trari
Biomaterials are a class of porous materials that have been widely exploited over the past two decades. However, the implications of controlling adsorption by rate-limiting steps are still not adequately established. Identifying the rate-limiting step is a promising approach for the design of adsorption systems. In this review, we study in detail the rate-limiting step of the adsorption of dyes in aqueous media on biomaterials to rationalize the factors governing the rate-limiting step involved in the adsorption process using empirical kinetics and mass transfer models. This knowledge is then applied to identify the best fit of these models to study the rate-controlling step involved in the adsorption process, which is crucial for the design of the adsorption system. This review first studies the limiting step of adsorption of dyes in an aqueous medium on biomaterials. Kinetic modeling is used to better understand the rate control step involved in biosorption. Generally, the equations used are empirical models of kinetics and mass transfer and the biomaterials come from the following categories: agricultural and industrial waste, algae, fungi, bacteria, and plants. In most adsorption studies reported in this review, the pseudo second-order model was found to be best suited for fitting the kinetic data of dyes on biomaterials, indicating that chemisorption is the rate-limiting step that controls adsorption. Concerning the diffusion effects of mass transfer, intraparticle diffusion is among the most often used models to examine the rate-limiting step which is controlled by both film diffusion and intraparticle diffusion. The first takes place when the external transfer is greater than the internal transfer while the opposite occurs in the case of porous diffusion. However, the majority of works do not study the real step of controlling the overall adsorption kinetics, namely, film diffusion or intraparticle diffusion.
生物材料是一类多孔材料,在过去二十年中得到了广泛应用。然而,通过限速步骤控制吸附的意义仍未充分确定。确定限速步骤是设计吸附系统的一种可行方法。在这篇综述中,我们详细研究了水介质中染料在生物材料上吸附的限速步骤,利用经验动力学和传质模型合理解释了吸附过程中涉及的限速步骤的制约因素。然后应用这些知识来确定这些模型的最佳拟合度,以研究吸附过程中的速率控制步骤,这对吸附系统的设计至关重要。本综述首先研究了水介质中染料在生物材料上吸附的限制步骤。动力学模型用于更好地理解生物吸附过程中的速率控制步骤。一般来说,所使用的方程是动力学和传质的经验模型,生物材料有以下几类:农业和工业废物、藻类、真菌、细菌和植物。在本综述报告的大多数吸附研究中,发现伪二阶模型最适合拟合染料在生物材料上的动力学数据,这表明化学吸附是控制吸附的限速步骤。关于质量转移的扩散效应,颗粒内扩散是最常用的模型之一,用于研究受膜扩散和颗粒内扩散控制的限速步骤。前者发生在外部传质大于内部传质的情况下,而在多孔扩散的情况下则相反。然而,大多数研究都没有研究控制整个吸附动力学的真正步骤,即膜扩散或颗粒内扩散。
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引用次数: 0
Entropy controlled reaction of piperidine with isatin derivatives in 80% aqueous methanol 哌啶与靛红衍生物在 80% 甲醇水溶液中的熵控制反应
IF 0.7 4区 化学 Q4 Chemistry Pub Date : 2023-12-01 DOI: 10.1177/14686783231218882
Mohamed A El-Rahman, Mahmoud F. Ibrahim, M. F. Fathalla, S. El-Sadany, Ezzat A. Hamed, A. Z. Omar
The reactions of 5- and 7-substituted isatin derivatives (H, Me, Cl, Br) with piperidine in 80% aqueous methanol gave the corresponding 1-(2’-amino-5’- or 3’- substituted phenyl)-2-(piperidin-1-yl) ethane-1,2-dione derivatives. The reaction is proceeded through nucleophilic attack on C-2 followed by ring opening process. The reaction showed a second order and the isokinetic temperature is 169 K indicating that the reaction is entropy controlled. The constant ∆G# value, the linear plot of ∆H# versus ∆S#, plot of log kN values at high temperature versus those at low temperatures indicated that a unified mechanism of the reactions for all substituents. The σo-Taft's constants are linearly correlated with log kN values and the ρ values are (2.01–1.86) pointing out that inductive effect of substituent is predominant and the rate-limiting is the breakdown of the tetrahedral intermediate T− and the ring opening is catalyzed by water.
在 80% 的甲醇水溶液中,5- 和 7-取代的异汀衍生物(H、Me、Cl、Br)与哌啶反应,得到了相应的 1-(2'-氨基-5'- 或 3'- 取代苯基)-2-(哌啶-1-基)乙烷-1,2-二酮衍生物。反应是通过亲核攻击 C-2 然后开环的过程进行的。反应呈二阶进行,等动力学温度为 169 K,表明反应受熵控制。恒定的 ∆G# 值、∆H# 与 ∆S# 的线性图、高温与低温的对数 kN 值图表明,所有取代基的反应机理是统一的。σo-Taft常数与对数kN值呈线性相关,ρ值为(2.01-1.86),这表明取代基的感应效应占主导地位,限速是四面体中间体T-的分解,而开环是由水催化的。
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引用次数: 0
Kinetics and mechanism of the oxidation of furfural by benzimidazolium dichromate under non aqueous medium 重铬酸苯并咪唑在非水介质中氧化糠醛的动力学和机理
IF 0.7 4区 化学 Q4 Chemistry Pub Date : 2022-09-01 DOI: 10.1177/14686783211045815
R. Kalal, D. Panday
The oxidation of furfural (2-furaldehyde), by benzimidazolium dichromate (BIDC) in dimethyl sulfoxide, leads to the formation of 2-furoic acid. The reaction is first order with respect to BIDC and hydrogen-ion. However, Michaelis–Menten type kinetics was observed with respect to furfural. The formation constants of furfural-BIDC complexes and the rates of their decomposition have been evaluated at different temperatures. Thermodynamic parameters of the complex formation and activation parameters for the decomposition of the complexes have been calculated. The deuterium isotope effect observed in the oxidation of furfural (kH/kD = 6.23 at 298 K) indicated an α-C-H bond cleavage in the rate-determining step. The reaction has been studied in 19 organic solvents. The analysis of the solvent effect showed that the role of cation-solvation is major. Based on the kinetic data, analysis of the solvent effect and the result of some non-kinetic parameters, a mechanism involving rate-determining oxidative decomposition of the complex, through hydride-ion transfer via a cyclic transition state, to give the corresponding product is suggested.
重铬酸苯并咪唑(BIDC)在二甲亚砜中氧化糠醛(2-呋喃醛),生成2-呋喃酸。对于BIDC和氢离子,反应是一级反应。然而,在糠醛方面观察到Michaelis-Menten型动力学。测定了糠醛- bidc配合物在不同温度下的形成常数及其分解速率。计算了配合物形成的热力学参数和配合物分解的活化参数。在298 K时观察到的糠醛氧化的氘同位素效应(kH/kD = 6.23)表明,在速率决定步骤中α-C-H键断裂。在19种有机溶剂中对该反应进行了研究。溶剂效应分析表明,阳离子溶剂化的作用是主要的。根据动力学数据、溶剂效应分析和一些非动力学参数的结果,提出了配合物通过氢化物-离子的循环过渡态转移进行速率决定氧化分解的机理,并给出了相应的产物。
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引用次数: 0
Two coordination polymers: Crystal structures, prevention and nursing values on postoperative infection 两种配位聚合物:晶体结构及其对术后感染的预防和护理价值
IF 0.7 4区 化学 Q4 Chemistry Pub Date : 2022-01-01 DOI: 10.1177/14686783221090376
Meng Ding, Fan Yang, Q. Lv, Qiongfang Liu
In this current work, two fresh transition metal coordination polymers (CPs) have been created with the reaction between terphenyl-3,3″,5,5″-tetracarboxylic acid (H4L), the symmetrical rigid carboxylic acid ligand and the relevant metal salts under the reaction conditions of solvothermal, and the chemical compositions of the compounds respectively are {[Cu2(TPTC) (DMF)2(H2O)]·2DMF·2H2O} (2) and {[Zn (TPTC) (1,2-bimb)2]·4(H2O)}n (1, bimb = 1,2-bis((1H-imidazol-1-yl)methyl)benzene). Moreover, the prevention and nursing values of the compound on postoperative infection was explored and their corresponding mechanism also was investigated. Firstly, enzyme linked immunosorbent assay kit (ELISA) was employed to detect the release of inflammatory cytokines into plasma. Additionally, the expression of the bacterial survival genes was determined via exploiting the real time reverse transcription-polymerase chain reaction (RT-PCR) after treated with the compound.
本研究在溶剂热反应条件下,通过三苯基-3,3″,5,5″-四羧酸(H4L)与对称刚性羧酸配体及相关金属盐的反应合成了两种新的过渡金属配位聚合物(CPs),化合物的化学组成分别为{[Cu2(TPTC) (DMF)2(H2O)]·2DMF·2H2O}(2)和{[Zn (TPTC) (1,2-bimb)2]·4(H2O)}n (1, bimb = 1,2-双((1h -咪唑-1-基)甲基)苯)。探讨复方对术后感染的预防和护理价值,并探讨其作用机制。首先,采用酶联免疫吸附测定试剂盒(ELISA)检测炎症细胞因子进入血浆的释放情况。此外,通过利用实时逆转录聚合酶链反应(RT-PCR)测定细菌生存基因在化合物处理后的表达。
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引用次数: 0
Melting aspects in flow of second grade nanomaterial with homogeneous–heterogeneous reactions and irreversibility phenomenon: A residual error analysis 二级纳米材料均相-非均相反应及不可逆性流动中的熔化现象:残余误差分析
IF 0.7 4区 化学 Q4 Chemistry Pub Date : 2022-01-01 DOI: 10.1177/14686783221090374
F. Alzahrani, Muhammad Ijaz Khan
Here, we scrutinize the entropy analysis in magnetohydrodynamic flow of second-grade nanomaterials with melting effect subject to stretchable bended surface. Heat attribution is modeled through first law of thermodynamics with radiation effect. Major physical effect of random and thermophoretic motion is also addressed. Feature of irreversibility (entropy rate) analysis is also discussed. Isothermal cubic autocatalyses chemical reaction at catalytic surface is discussed. Nonlinear dimensionless differential system is developed through adequate transformation. Optimal homeotypic analysis method (OHAM) is employed to construct convergent solution. Influence of physical variables on entropy rate, fluid flow, concentration, and thermal field is discussed. An augmentation in fluid flow is noticed through curvature variable, while reverse effect holds for magnetic variable. A reverse effect holds for fluid flow and thermal field through melting variable. Entropy analysis is augmented with variation in melting variable. Reduction occurs in concentration through thermophoretic variable, while an opposite effect holds for thermal field. An increment in melting variable leads to reduced concentration. Larger estimation of radiation variable improves entropy analysis.
本文研究了具有熔融效应的二级纳米材料在可拉伸弯曲表面下磁流体力学流动中的熵分析。利用热力学第一定律模拟了辐射效应下的热归因。随机运动和热泳运动的主要物理效应也被讨论。讨论了不可逆性(熵率)分析的特点。讨论了等温立方自催化在催化表面的化学反应。非线性无量纲微分系统是通过适当的变换得到的。采用最优同型分析法(OHAM)构造收敛解。讨论了物理变量对熵率、流体流动、浓度和热场的影响。曲率变量使流体流量增大,磁变量使流体流量增大。对于流体流动和热场,通过熔化变量产生相反的效果。熵分析增加了熔化变量的变化。通过热泳变量,浓度发生降低,而热场则相反。熔化变量的增加导致浓度的降低。较大的辐射变量估计值改善了熵分析。
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引用次数: 1
A new mixed-ligand Mn(II) coordination polymer: Protective and nursing values on renal calculus via reducing the Ca2+ concentration in urine 一种新型混合配体Mn(II)配位聚合物:通过降低尿中Ca2+浓度对肾结石的保护和护理价值
IF 0.7 4区 化学 Q4 Chemistry Pub Date : 2022-01-01 DOI: 10.1177/14686783221090373
Yan Yang, Shenmin Zhang, Yi-Qian Zhang, Liang Chen, Tao Xiong
In the present study, via using the mixed-ligand synthesis approach, a new Mn(II)-containing coordination polymer (CP) with the chemical formula of {[Mn3(timb)2(SO3–IPA)2(H2O)2]·8H2O} n (1) has been successfully prepared via reaction of MnCl2·4H2O with the tripodal linker 1,3,5-tris(2-methylimidazole-1-yl)benzene (timb) and aromatic dicarboxylic acid ligand –SO3 group functionalized isophthalic acid (H2IPA) ligand. Furthermore, the biological activity of the new compound on renal calculus was assessed, and the related mechanism was explored as well. The Calcium Colorimetric Assay was conducted and the concentration of Ca2+ in urine was determined. The western blotting assay was conducted and the expression levels of the osteopontin (OPN) in the distal tubule were measured. Molecular docking simulation revealed that the carboxyl, iminazole, and sulfonate groups were all involving into the binding interactions with the target protein, and therefore exhibited strong biological activity.
本研究采用混合配体合成方法,通过MnCl2·4H2O与三脚连接剂1,3,5-三(2-甲基咪唑-1-基)苯(timb)和芳香二羧酸配体-SO3基团功能化的异苯二甲酸(H2IPA)配体反应,成功制备了化学式为{[Mn3(timb)2(SO3-IPA)2(H2O)2]·8H2O} n(1)的新型含Mn(II)配位聚合物(CP)。进一步评价了该化合物对肾结石的生物活性,并对其作用机制进行了探讨。采用钙比色法测定尿中钙离子浓度。western blot检测大鼠远端小管骨桥蛋白(OPN)表达水平。分子对接模拟结果显示,羧基、咪唑基和磺酸基均参与了与靶蛋白的结合相互作用,因此具有较强的生物活性。
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引用次数: 0
Computational analysis of induced magnetohydrodynamic non-Newtonian nanofluid flow over nonlinear stretching sheet 非牛顿纳米流体在非线性拉伸片上的感应磁流体动力学计算分析
IF 0.7 4区 化学 Q4 Chemistry Pub Date : 2022-01-01 DOI: 10.1177/14686783211072712
M. Anwar, H. Firdous, A. Zubaidi, N. Abbas, S Nadeem
In the current article, induced magnetic field applied on second-grade fluid flow under variable thermal conductivity by an exponentially stretching sheet is taken into account for current analysis. The chemical reaction and viscous dissipation effects under the influence of thermophoresis and Brownian motion are considered on an exponentially stretching sheet. With the above assumptions, a mathematical model was developed in terms of partial differential equations by using the boundary-layer approximations. Similarity transformations in terms of ordinary differential equations considerably simplified this system. The dimensionless system was solved by a numerical procedure, the bvp4c method. The effects of involving physical parameters are presented through graphs and tables. The obtained numerical outcomes of the skin friction coefficient, the Sherwood number, and the Nusselt number are also highlighted in the tabulated form. It is concluded that the velocity and concentration profiles increased due to higher values of material parameter.
本文考虑了指数拉伸薄片在变热导率条件下对二级流体施加的感应磁场进行电流分析。考虑了在热泳运动和布朗运动影响下的指数拉伸薄片的化学反应和粘滞耗散效应。基于上述假设,利用边界层近似建立了偏微分方程的数学模型。常微分方程的相似变换大大简化了这个系统。采用bvp4c方法对无量纲系统进行了数值求解。通过图形和表格展示了物理参数的影响。得到的表面摩擦系数、Sherwood数和Nusselt数的数值结果也在表格中突出显示。结果表明,随着材料参数的增大,速度分布和浓度分布增大。
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引用次数: 15
Effect of nano bentonite on direct yellow 50 dye removal; Adsorption isotherm, kinetic analysis, and thermodynamic behavior 纳米膨润土对黄50染料直接脱除的影响吸附等温线,动力学分析和热力学行为
IF 0.7 4区 化学 Q4 Chemistry Pub Date : 2022-01-01 DOI: 10.1177/14686783221090377
A. Mahmoud
Developing countries suffering from the toxicity of different industrial effluents especially dyes. This study successfully prepared and characterized nano-bentonite for anionic dye removal (DY 50). The prepared nanoparticles were characterized by X-Ray Diffraction (XRD), X-ray Fluorescence (XRF), Scanning Electron Microscope (SEM), EDAX analysis, FT-IR, and TGA and the obtained results indicated the formation of nanoparticles with an average size of 15 nm. The effect of different operating conditions was studied using different pH, dose, contact time, temperature, and initial DY 50 concentrations. The obtained results indicated that nano bentonite was able to adsorb about 78.3 and 100% for initial concentrations of 100±8.1 and 20 ±1.62 mg/L, respectively. The optimum removal conditions were observed at acidic media (pH 3) using sorbent material dosage 1 g/L for 45 min and 30°C. The adsorption isotherm, kinetic analysis, and thermodynamic behavior were studied by using linear equation form, and the adjusted R2 was compared to detect the preferred models. The adsorption isotherm indicated that heterogeneous, as well as multilayer adsorption, plays an important role in the removal of dye. Kinetic studies indicated the chemisorption interaction between sorbed and adsorbed molecules. Thermodynamic behavior indicated the reaction is exothermic with ∆H equal to −5.24 KJ/mol and ∆S equal −74.2 J/K.mol. Finally, this study strongly recommended using nano bentonite for DY 50 removal from an aqueous solution. The RSM relations show significant relations in all removal models with p-value <0.001. The ANN results indicated that the most effective operating conditions are the effect of nano bentonite dose followed by the pH effect.
发展中国家遭受各种工业废水特别是染料的毒性之害。本研究成功制备了用于去除阴离子染料的纳米膨润土(dy50),并对其进行了表征。通过x射线衍射(XRD)、x射线荧光(XRF)、扫描电镜(SEM)、EDAX分析、FT-IR和TGA等手段对所制备的纳米颗粒进行了表征,结果表明所制备的纳米颗粒平均尺寸为15 nm。通过不同的pH、剂量、接触时间、温度和初始dy50浓度,研究了不同操作条件的影响。结果表明,在初始浓度为100±8.1 mg/L和20±1.62 mg/L时,纳米膨润土的吸附率分别为78.3和100%。在酸性介质(pH 3)下,吸附剂用量为1 g/L,时间为45 min,温度为30℃,观察了最佳去除条件。采用线性方程形式对吸附等温线、动力学分析和热力学行为进行了研究,并对调整后的R2进行了比较,以确定优选模型。吸附等温线表明,多相吸附和多层吸附在染料脱除中起重要作用。动力学研究表明,吸附和吸附分子之间存在化学吸附作用。热力学行为表明该反应为放热反应,∆H为−5.24 KJ/mol,∆S为−74.2 J/K.mol。最后,本研究强烈推荐使用纳米膨润土从水溶液中去除dy50。RSM关系在所有去除模型中显示显著关系,p值<0.001。人工神经网络结果表明,最有效的操作条件是纳米膨润土剂量的影响,其次是pH的影响。
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引用次数: 6
Three-component reaction involving isoquinoline and dimethyl acethylenedicarboxylate in the presence of indole: Theoretical and experimental investigations of the reaction mechanism 吲哚存在下异喹啉与乙酰二甲基羧酸二甲酯的三组分反应:反应机理的理论和实验研究
IF 0.7 4区 化学 Q4 Chemistry Pub Date : 2021-01-01 DOI: 10.1177/1468678320956864
M. Zakari̇anezhad, S. Habibi‐Khorassani, Batoul Maki̇abadi̇, E. Zeydabadi
The reaction kinetics among isoquinoline, dimethyl acetylenedicarboxylate, and indole (as NH-acid) were investigated using ultraviolet (UV) spectrophotometry. The reaction rate equation was obtained, the dependence of the reaction rate on different reactants was determined, and the overall rate constant (kov) was calculated. By studying the effects of solvent, temperature, and concentration on the reaction rate, some useful information was obtained. A logical mechanism consistent with the experimental observations was proposed. Also, comprehensive theoretical studies were performed to evaluate the potential energy surfaces of all structures that participated in the reaction mechanism. Finally, the proposed mechanism was confirmed by the obtained results and the probable and logical reaction paths and also a correct product configuration were suggested based on the theoretical results.
采用紫外分光光度法研究了异喹啉、二甲基乙酰二羧酸酯和吲哚(作为nh酸)的反应动力学。得到了反应速率方程,确定了反应速率对不同反应物的依赖关系,并计算了总速率常数kov。通过研究溶剂、温度和浓度对反应速率的影响,得到了一些有用的信息。提出了与实验结果一致的逻辑机制。同时,对参与反应机理的各结构的势能面进行了全面的理论研究。最后,根据所得结果对所提出的机理进行了验证,并根据理论结果提出了可能的、合乎逻辑的反应路径和正确的产物构型。
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引用次数: 1
Effects of pyrolysis parameters on the distribution of pyrolysis products of Miscanthus 热解参数对芒草热解产物分布的影响
IF 0.7 4区 化学 Q4 Chemistry Pub Date : 2021-01-01 DOI: 10.1177/14686783211010970
Zhangmao Hu, Tong Zhou, Hong Tian, Leihua Feng, Can Yao, Yanshan Yin, Donglin Chen
This work presents a comprehensive study on the effects of pyrolysis parameters (pyrolysis temperature, residence time, and heating rate) on the distribution of pyrolysis products of Miscanthus. Py-GC/MS (Pyrolysis-gas chromatography/mass) was conducted to identify building blocks of value-added chemical from Miscanthus. The results showed that the main pyrolysis products of Miscanthus were ketone, aldehyde, phenol, heterocycles, and aromatic compounds. The representative compounds of ketone and aldehyde compounds produced at different pyrolysis temperatures changed obviously, while the representative compounds of phenolic, heterocyclic, and aromatic compounds had no obvious change. Large-scale pyrolysis of Miscanthus had begun at 400°C, and the relative content of pyrolysis products from Miscanthus reached the maximum of 98.34% at 700°C. The relative peak area ratio of phenol and aromatic compounds reached the maximum and minimum at the residence time of 5 and 10 s, while the relative peak area ratio of ketone compounds showed the opposite trend. The relative peak area ratio of aldehyde compounds was higher under shorter or longer residence time. For heterocyclic compounds, the relative peak area ratio reached the maximum of 27.0% at residence time of 10 s. The faster or slower heating rate was beneficial to the production of aldehyde and phenol compounds. The relative peak area ratio of ketone compounds reached the maximum at 10,000°C/s, 70°C/s, and 10°C/s, and the relative peak area ratio tendency of heterocyclic compounds was similar to ketone. For aromatic compounds, the overall fluctuations were large, and the relative peak area ratio was the highest at the heating rate of 100°C/s.
本文综合研究了不同热解参数(热解温度、停留时间、升温速率)对芒草热解产物分布的影响。采用Py-GC/MS(热解-气相色谱/质谱)技术对芒草中高附加值化学成分进行鉴定。结果表明,芒草热解产物主要为酮类、醛类、酚类、杂环类和芳香族化合物。不同热解温度下产生的酮类和醛类化合物的代表化合物变化明显,而酚类、杂环类和芳香族化合物的代表化合物变化不明显。400℃时,芒草开始大规模热解,700℃时,芒草热解产物的相对含量最高,达到98.34%。苯酚和芳香族化合物的相对峰面积比在停留时间为5 s和10 s时达到最大值和最小值,而酮类化合物的相对峰面积比呈现相反的趋势。停留时间越短、越长,醛类化合物的相对峰面积比越高。杂环化合物的相对峰面积比在停留时间为10 s时达到最大值27.0%。加热速率的快慢有利于醛、酚类化合物的生成。酮类化合物的相对峰面积比在10000°C/s、70°C/s和10°C/s时达到最大值,杂环化合物的相对峰面积比趋势与酮类相似。对于芳香族化合物,整体波动较大,在升温速率为100℃/s时,相对峰面积比最大。
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引用次数: 11
期刊
Progress in Reaction Kinetics and Mechanism
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