基于碳动力学模型的虚拟拟南芥植物生长模拟

具有植物生理特征的花卉植物功能结构模拟是目前虚拟植物的研究热点。基于反映植物生长机理的碳动力学模型和L-systems的形态结构表达,提出了一种功能结构相统一的高度真实的虚拟植物生长模拟算法。利用L-systems的形态构造方法对拟南芥植物组织器官的动态生长规则进行了表达;植物生长基元(茎节间、叶、花)的分枝生长考虑了碳汇生物量在基元的传输和分配,并定义生长曲线函数描述叶片和节间在不同生长发育阶段的动态生长演替过程。实例证明该算法能较准确地模拟拟南芥的动态生长过程,模拟生长曲线跟实际生长曲线相吻合,验证了算法有效性。

石脑油催化裂解制低碳烯烃动力学

根据石脑油催化裂解的反应体系和集总理论,建立6集总动力学模型,采用Levenberg-Marquardt算法求解ZSM-5分子筛催化剂作用下的石脑油催化裂解动力学参数。结果表明,丙烯收率大大高于乙烯收率,丙烯与乙烯的质量比为1.0～2.0,明显高于传统的石脑油水蒸气裂解工艺,各集总的反应活化能均大于100 kJ/mol。通过对模型进行检验,发现模型计算值与实验值之间的误差均小于15%,表明该动力学模型能较好地预测石脑油催化裂解制低碳烯烃反应。

Preparation of bismuth subcarbonate by liquid ball-milling transformation method from bismuth oxide

In order to solve the problems of environment pollution and high cost in traditional process of bismuth subcarbonate preparation, a new process using ball-milling transformation method from NH4HCO3 and Bi2O3 was proposed. Additionally, the kinetics of bismuth subcarbonate preparation was studied. Effects of reaction temperature, particle size of bismuth oxide, solid-to-liquid ratio and concentrations of ammonium bicarbonate on the conversion rate of bismuth oxide were studied. The results indicate that the conversion rate of bismuth oxide significantly increased under the conditions of higher temperature, smaller particle size, higher concentration of ammonium bicarbonate and smaller solid-to-liquid ratio. The XRD and ICP-AES analyses show that the purity of product is high. The reaction kinetics with activation energy of 9.783 kJ/mol was analyzed by shrinking core model, and the whole transformation process is controlled by solid product layer diffusion. A semi-empirical kinetics equation was obtained to describe the conversion process.

Removal of aqueous Ni(Ⅱ) with carbonized leaf powder: Kinetics and equilibrium

Nickel is a heavy metal which has the potential threaten to human＇s health and attracts public concern recently. The carbonized leaf powder is expected as suitable adsorbent for Ni（II） removal became of the composition of some beneficial groups. In this work, carbonized leaf powder was evaluated for its adsorption performance towards Ni（II）. According to the results, adsorbent component, dosage, initial solute concentration, solution pH, temperature and contact time can significantly affect the efficiency of Ni（II） removal. Sips model fits the test results best, and the adsorption capacity towards Ni（II） is determined around 37.62 mg/g. The thermodynamic behaviors reveal the endothermic and spontaneous nature of the adsorption. The free adsorption energy （fluctuate around 8 kJ/mol） predicted by D-R model indicates that the adsorption capacity originated from both physical and chemical adsorption. Room temperature （15-25 ℃） is suitable for Ni（II） removal as well as low energy consumption for temperature enhancement. Further conclusions about the mechanism of chemical adsorption are obtained through analysis of the FT-IR test and XRD spectra, which indicates that the adsorption process occurs predominantly between amine, carbonate, phosphate and nickel ions.

Kinetic modelling of NO+CO reaction on Pt/MoO_x/Al_2O_3 catalyst

A mathematical model has been developed to describe the dynamic behaviours of NO+CO reaction on supported Pt MO catalyst. The ignited state kinetics can be fit quantitatively using directly a Langmuir Henshelwood bimolecular rate expression with a heat of adsorption of NO of 32 4 kJ/mol and of CO of 106 7 kJ/mol, respectively.

Modeling the kinetics of methane conversion in steam reforming process of coke-oven gas based on experimental data

Steam-reforming is an effective approach for upgrading methane and hydrocarbon of coke-oven gas into CO and HE, but the kinetic behavior needs more study. We investigated the conversion of methane in coke-oven gas by steam reforming process in an electric tubular flow at 14 kPa with temperature varying from .500 ℃ to 9.50 ℃, and developed a kenetic model for, ignoring the effects of adsorption and diffusion. The optimal dynamic conditions for methane conversion 14 kPa are as follows： the ratio of the amount of water to the amount of methane is from 1.1 to 1.3; the reaction temperature is from 1 223 K to 1 273 K. The methane conversion rate is larger than 95% when the ratio of the amount of water to the amount of methane is 1.2 at a temperature above 1 223 K with the residence time up to 0.75 s.

Assessing China 2030 carbon emissions from fossil fuels:based on system dynamics model

The Chinese government has set ambitious targets to reduce the per unit of GDP by 40% ~45% during 2005 to 2020 and achieve the intensity peaking of carbon emissions of CO2 emissions a- round 2030. The T21 national development model for China was developed for the purpose of analy- zing the effects of long-term national policies that relate to carbon emissions, loss of farm land, water shortage, energy security, food security, and their contributions to this reduction target. The focus of this paper is on the policies that have substantial impacts on carbon emissions from fossil fuels. Four scenarios are developed with the model to simulate future carbon emissions ： 1 ） the BAU （ busi- ness as usual） scenario, showing the likely results of continuing current policies; 2 ） the TECH （technology） scenario showing the effects of more investment in renewable energy sources and promoting more energy efficient technologies; 3 ） the BEHAVIOR scenario, showing how government tax and price policies, together with public education programs, would instigate behaviour changes towards more sustainable living; and 4 ） the TECH＆BEHA scenario, which shows the results of combining scenarios 2 and 3. The simulation results show that CO2 emissions reduction targets of China are achievable, but also require great effort to put in.

Study on hydrometallurgical process and kinetics of manganese extraction from low-grade manganese carbonate ores

In order to utilize low-grade manganese ore resources effectively, a hydrometallurgical process was developed for manganese extraction in dilute sulfuric acid medium, and the kinetics of leaching manga- nese was also investigated. At room temperature, manganese from low-grade manganese carbonate ores was extracted by sulfuric acid leaching without reductants. During the extracting process, single-factor analysis method was used to evaluate the effects of grinding fineness, sulfuric acid concentration, liquid-to-solid ratio, agitation rate and leaching time on the leaching efficiencies of Mn and Fe. The optimal leaching conditions are determined as coarse particles of below 2 mm size （without ball-milling）, sulfuric acid concentration of 0.86 mol/L, liquid-to-solid ratio of 5：1, agitation rate of 150 r/rain and leaching for 180 min at room temperature. Under the optimal conditions, the leaching efficiencies of Mn and Fe are 96.21g and 13.35%, respectively. In addition, through the experiments at different temper- atures, it is found that the leaching process follows the shrinking core model under the conditions of changing acid concentration and intermittent reaction device. Moreover, the apparent activations of effective diffusion and chemical reaction in the kinetic model are calculated to be 18.83 and 27.15 kJ/mol, respectively.

Macro kinetics for synthesis of dimethyl carbonate from urea and methanol on Zn-containing catalyst

In a stainless steel autoclave,the synthesis kinetics of dimethyl carbonate(DMC) from urea and methanol was separately investigated without catalyst and with Zn-containing catalyst.Without catalyst,for the first reaction of DMC synthesis(the reaction of urea with methanol to methyl carbamate(MC)),the reaction kinetics can be described as the first order with respect to the concentrations of both methanol and urea.For the second reaction of DMC synthesis(the reaction of MC with methanol to DMC),the results exhibit characteristics of zero-order reaction.For Zn-containing catalyst,the first reaction is neglected in the kinetics model since its rate is much faster than the second reaction.The macro-kinetic parameters of the second reaction are obtained by fitting the experimental data to a pseudo-homogenous model,in which a side reaction in forming process of DMC is incorporated since it decreases the yield of DMC drastically at high temperature.The activation energy of the reaction from MC to DMC is 104 kJ/mol while that of the side reaction of DMC is 135 kJ/mol.The highest yield of DMC is 23%.

Removal of nickel(Ⅱ) from aqueous solutions using iminodiacetic acid functionalized polyglycidyl methacrylate grafted-carbon fibers

Iminodiacetic acid functionalized polyglycidyl methacrylate grafted-carbon fibers(PGMA-IDA/CFs) were prepared for Ni(II) removal from aqueous solutions. The effects of solution p H value, temperature and adsorption time were investigated. The maximum adsorption capacity of Ni(II) on PGMA-IDA/CFs is 0.923 mmol·L-1· g-1at pH 5.2 and 50 °C. Kinetic data indicate that the adsorption process matches the pseudo-second-order model and Elovich kinetic model. Thermodynamic data suggest that the adsorption process is endothermic spontaneous reaction.

Chemical vapor infiltration of pyrocarbon from methane pyrolysis: kinetic modeling with texture formation

A complete mechanism of methane pyrolysis is proposed for chemical vapor infiltration of pyrocarbon with different textures, which contains a detailed homogeneous mechanism for gas reactions and a lumped heterogeneous mechanism for pyrocarbon deposition. This model is easily applied to simulate gas compositions and pyrocarbon deposition in a vertical hot-wall flow reactor in the temperature range of 1,323–1,398 K without any adjusting parameters and presents better results than previous mechanisms. Results have shown that the consumption of methane and the production of hydrogen are well enhanced due to pyrocarbon deposition. Pyrocarbon deposition prevents the continuously increasing of acetylene composition and leads to the reduction in the mole fraction of benzene at long residence times in the gas phase. The carbon growth with active sites on the surface is the controlling mechanism of pyrocarbon deposition. C1 species is the precursor of pyrocarbon deposition at 1,323 K,and the primary source over the whole temperature range. As temperature increases, gas phase becomes more mature and depositions from acetylene, benzene and polyaromatic hydrocarbons become more prevalent. A general pyrocarbon formation mechanism is derived with the specific precursors and illustrates that the maturation of gas compositions is beneficial to forming planar structures with hexagonal rings or pentagon-heptagon pairs, namely, high textured pyrocarbon. The results are in well agreement with experiments.