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Development and testing of hybrid (PNM–CFD) mathematical model and numerical algorithm for description of fluid flows in three-dimensional digital core models 开发和测试用于描述三维数字岩心模型中流体流动的混合(PNM-CFD)数学模型和数值算法
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-30 DOI: 10.1016/j.cherd.2024.09.039
Numerical simulation of fluid flow in porous and fractured rocks is an important task for many industrial applications. The most common approaches to constructing such models are direct (CFD or lattice Boltzmann) and porous network (PNM) modeling. Each approach has its own advantages and disadvantages. This paper presents a hybrid mathematical PNM–CFD model for describing fluid flows in three-dimensional digital core models, which has the high speed performance of PNM approaches and high accuracy of CFD models. Numerical technique has been developed for describing fluid flows in three-dimensional digital core models using a hybrid PNM–CFD model. The numerical technique links a one-dimensional pore network solver and a three-dimensional CFD solver into a combined model in original way by constructing a single pressure field for the entire computation domain. To validate the model, several tests were performed, including flow in straight channels and numerical simulation of fluid flow in a microfluidic chip. The test results have shown the adequacy of the hybrid model performance. The hybrid model for determining pressure drop in a branched network with three-dimensional chambers has an error of no more than 5 % when compared to experimental data. Similarly, the error in calculating velocity does not exceed 7 % when compared to the full three-dimensional calculation. The hybrid model has shown an almost twofold increase in calculation speed compared to the full three-dimensional model.
对多孔和断裂岩石中的流体流动进行数值模拟是许多工业应用中的一项重要任务。构建此类模型的最常见方法是直接建模(CFD 或格子波尔兹曼)和多孔网络建模(PNM)。这两种方法各有利弊。本文提出了一种 PNM-CFD 混合数学模型,用于描述三维数字岩心模型中的流体流动,该模型具有 PNM 方法的高速性能和 CFD 模型的高精度。利用 PNM-CFD 混合模型开发了描述三维数字岩心模型中流体流动的数值技术。该数值技术通过为整个计算域构建单一压力场,将一维孔隙网络求解器和三维 CFD 求解器以独创的方式连接成一个组合模型。为验证该模型,进行了多项测试,包括直通道中的流动和微流控芯片中流体流动的数值模拟。测试结果表明,混合模型性能良好。与实验数据相比,混合模型在确定具有三维腔室的分支网络中的压降时,误差不超过 5%。同样,与全三维计算相比,计算速度的误差也不超过 7%。与全三维模型相比,混合模型的计算速度几乎提高了两倍。
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引用次数: 0
The effect of impurity in vanadium-rich solution on vanadium precipitation of VO2(B) by hydrothermal method 富钒溶液中的杂质对水热法钒沉淀VO2(B)的影响
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-29 DOI: 10.1016/j.cherd.2024.09.038
The effect of iron, aluminum, silicon and phosphorus in the vanadium-rich solution on the vanadium precipitation of VO2(B) by hydrothermal method were studied. Through the analysis of vanadium conversation efficiency, the content of V and impurity elements in precipitates and their existing form, product crystal structure and micromorphology, it is concluded that the effect following the order of P > Fe > Si > Al. As the impurity concentration increased, V content of the precipitates decreased to varying degrees, while impurity content increased. The exist of Al, Si, Fe and P could alter the diffraction peaks intensity of some crystal faces and the micromorphology of VO2(B). The high concentrations of Fe and P transformed the VO2(B) to Fe2.5V7.1O16 and Na0.45VOPO4·1.58 H2O, respectively. V and P are easily combined by covalent bonds, affecting the precipitation of VO2(B). Silicon is adsorbed on the surface of the precipitate as silica gel, thereby reducing the purity of the precipitate. The influence of impurity elements in vanadium-rich solution on the precipitation of VO2(B) by hydrothermal method is studied, which will provide a theoretical basis for the application of the new process of vanadium precipitation by hydrothermal method.
研究了富钒溶液中铁、铝、硅和磷对水热法钒沉淀VO2(B)的影响。通过分析钒的对话效率、析出物中钒和杂质元素的含量及其存在形式、产物晶体结构和微观形貌,得出其影响顺序为 P > Fe > Si > Al。随着杂质浓度的增加,析出物中的 V 含量不同程度地降低,而杂质含量则增加。Al、Si、Fe 和 P 的存在会改变 VO2(B) 某些晶面的衍射峰强度和微观形貌。高浓度的铁和磷分别将 VO2(B) 转化为 Fe2.5V7.1O16 和 Na0.45VOPO4-1.58 H2O。V 和 P 很容易通过共价键结合在一起,从而影响 VO2(B) 的沉淀。硅以硅胶的形式吸附在沉淀表面,从而降低了沉淀的纯度。研究了富钒溶液中杂质元素对水热法析出 VO2(B) 的影响,为水热法析出钒新工艺的应用提供理论依据。
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引用次数: 0
Machine learning models for vapor-liquid equilibrium of binary mixtures: State of the art and future opportunities 二元混合物汽液平衡的机器学习模型:技术现状与未来机遇
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-27 DOI: 10.1016/j.cherd.2024.09.034
Machine Learning (ML) models, especially, Artificial Neural Networks (ANNs) are widely used in chemical processes modeling and also have been used for vapor-liquid equilibrium (VLE) determination. Despite, a comprehensive review for this topic was never written. In this review article we intend to present to the interested reader a review regarding the technical details of ANN modeling of VLE for binary mixtures, such as: direct or indirect VLE estimation, ANN type, inputs and outputs, training algorithm, activation functions, objective function, target mixtures, number of mixtures, data division, best structure found and main results. Based on the compilation of results obtained from selected articles, an evolution of research in the application of ML for modeling VLE of binary mixtures was provided. Within this context, we could show that most of the studies considered mixtures with one component remaining fixed, containing 8–10 mixtures on average. Also, that the best results were obtained by using linear activation function in the output layer and one hidden layer. Finally, with the analysis of the technical details, this work also presented the limitations in the field and opportunities for future research.
机器学习(ML)模型,尤其是人工神经网络(ANN)被广泛应用于化学过程建模,也被用于气液平衡(VLE)测定。尽管如此,关于这一主题的全面综述却从未写过。在这篇综述文章中,我们打算向感兴趣的读者介绍有关二元混合物 VLE 的 ANN 建模的技术细节,例如:直接或间接 VLE 估算、ANN 类型、输入和输出、训练算法、激活函数、目标函数、目标混合物、混合物数量、数据划分、发现的最佳结构和主要结果。根据从所选文章中获得的结果汇编,提供了应用 ML 对二元混合物的 VLE 进行建模的研究进展情况。在此背景下,我们可以看到,大多数研究都考虑了一种成分保持固定的混合物,平均包含 8-10 种混合物。此外,在输出层和一个隐藏层中使用线性激活函数获得了最佳结果。最后,通过对技术细节的分析,这项工作还介绍了该领域的局限性和未来研究的机会。
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引用次数: 0
CFD analysis of pore morphology, gravity, and fluid characteristics influences on water flooding process 孔隙形态、重力和流体特性对水淹过程影响的 CFD 分析
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-27 DOI: 10.1016/j.cherd.2024.09.036
In this research, computational fluid dynamics (CFD) was employed to examine the two-phase flow of water and oil in a porous medium. For this purpose, the Navier-Stockes equations, which describe fluid motion, and the Cahn-Hillard phase field, which defines the interface between two phases, are coupled. The numerical discretization system of equations was solved using the finite element method (FEM) with the COMSOL software. To validate the results and the phase-field model (PFM), the Lucas and Washburn equation was used together with the experimental data. Through this study, the effective parameters were evaluated in two parts. In the first part, seven models with different pore morphologies were designed, and the impact of petrophysical parameters of the reservoir, including the shape of pores, connectivity of pores with or without throat lines, porous media heterogeneity, and relative permeability, on oil recovery was investigated. The second part was devoted to performing sensitivity analysis on the effect of fluid properties, including interfacial tension, wettability, viscosity ratio, injected fluid flow, and gravity, upon enhanced oil recovery (EOR) in different morphologies. Owing to the uniform distribution of capillary pressure in the patterns with the throat lines, the sweep efficiency of the injected fluid was found to be better, and thereby oil production increased. The results of the present work proved the significant influence of gravity on EOR, so that by applying gravity to the solution domain, the breakthrough time and oil recovery factor increased by 20 minutes and 28.6 %, respectively. Moreover, the velocity of the injected fluid as a representative of the flow rate had the greatest effect on EOR, with a 35 % increase in production.
本研究采用计算流体动力学(CFD)来研究多孔介质中的水油两相流。为此,将描述流体运动的 Navier-Stockes 方程和定义两相界面的 Cahn-Hillard 相场耦合在一起。使用 COMSOL 软件的有限元法 (FEM) 解决了数值离散方程系统。为了验证结果和相场模型 (PFM),使用了 Lucas 和 Washburn 方程以及实验数据。通过这项研究,有效参数分两部分进行了评估。第一部分设计了七个不同孔隙形态的模型,研究了储层岩石物理参数对采油率的影响,包括孔隙形状、孔隙连通性(有无喉线)、多孔介质异质性和相对渗透率。第二部分专门对不同形态的流体特性(包括界面张力、润湿性、粘度比、注入流体流量和重力)对提高石油采收率(EOR)的影响进行了敏感性分析。由于毛细管压力在带有喉管线的形态中分布均匀,注入流体的清扫效率更高,从而提高了石油产量。本研究的结果证明了重力对 EOR 的重要影响,在溶液域中施加重力后,突破时间和采油系数分别增加了 20 分钟和 28.6%。此外,代表流速的注入流体速度对 EOR 的影响最大,产量增加了 35%。
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引用次数: 0
Numerical simulation of an externally heated fixed bed reactor for coal pyrolysis based on porous media 基于多孔介质的煤热解外加热固定床反应器的数值模拟
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-26 DOI: 10.1016/j.cherd.2024.09.029
A cutting-edge three-dimensional transient model utilizing porous media has been developed to accurately simulate the pyrolysis process of externally heated coal. This innovative model comprehensively considers the evaporation and condensation of water, as well as the release of volatiles. In addition, it meticulously examines the change in coal seam porosity and the interphase heat transfer between pyrolysis gas and solid coal seam. The model's precision has been appropriately confirmed through validation against the central temperature evolution inside the experimental reactor. Notably, this model systematically illustrates various aspects, including the evolution of coal layer temperature, evaporation and moisture density, changes in coal layer density, porosity distribution, volatile release, and interphase heat transfer. The obtained results reveal that the heat absorption by moisture phase change causes the coal seam temperature to relatively stabilize at around the water boiling point for a period, thus delaying the initiation of the coal pyrolysis reaction. The pyrolysis gas released by center coal seam pyrolysis tends to flow radially toward the heating wall before flowing out of the reactor. Additionally, the change in coal seam porosity increases the heat transfer rate by an average of 1.5 °C/min during the rapid heating stage. The analysis also highlights the significant occurrence of interphase heat transfer throughout the pyrolysis process and elucidates its mechanism in various stages. Ultimately, this work offers essential theoretical guidance for the design, optimization, and scaling of subsequent externally heated fixed-bed coal pyrolysis reactors.
利用多孔介质开发了一种先进的三维瞬态模型,用于精确模拟外部加热煤炭的热解过程。这一创新模型全面考虑了水的蒸发和凝结以及挥发物的释放。此外,它还细致地研究了煤层孔隙率的变化以及热解气体与固体煤层之间的相间传热。通过对实验反应器内中心温度演变的验证,模型的精确性得到了适当的确认。值得注意的是,该模型系统地说明了煤层温度、蒸发和水分密度、煤层密度变化、孔隙率分布、挥发物释放和相间传热等各方面的演变。结果表明,水分相变吸热使煤层温度在一段时间内相对稳定在水沸点附近,从而推迟了煤热解反应的开始。中心煤层热解释放出的热解气体在流出反应器之前往往径向流向加热壁。此外,在快速加热阶段,煤层孔隙率的变化使传热速率平均每分钟增加 1.5 °C。分析还强调了整个热解过程中相间传热的显著性,并阐明了其在不同阶段的机理。最终,这项工作为后续外部加热固定床煤热解反应器的设计、优化和扩展提供了重要的理论指导。
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引用次数: 0
A detailed chemical kinetic model for methanol and ammonia co-oxidation under hydrothermal flames: Reaction mechanism and flame characteristics 水热火焰下甲醇和氨共同氧化的详细化学动力学模型:反应机理和火焰特性
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-25 DOI: 10.1016/j.cherd.2024.09.037
A detailed chemical kinetic model for ammonia and methanol co-oxidation under hydrothermal flames was established with pressure and thermodynamic corrections. Simulation model was validated by comparing with experimental temperature rise, and methanol and ammonia removal efficiencies. Species evolutions, reaction paths, and reaction sensitivities for pure ammonia combustion, and ammonia and methanol co-oxidation under hydrothermal flames were analyzed. Ammonia concentration begins to decrease only when methanol is consumed in a certain amount in the ammonia and methanol co-oxidation under hydrothermal flames, indicating the addition of methanol promotes the degradation of ammonia. Moreover, reaction heat is more conductive to ignition and the conversion of ammonia to nitrogen than active free radicals provided from methanol. The ignition delay time presents a minimum as a function of ammonia/methanol concentration ratio, with the minimum values of ignition delay time present at approximately ωNH3/ωCH3OH = 1 for different methanol concentrations. Higher preheating temperatures favor more NOX but less N2O formation, while higher ammonia concentrations favor both NOX and N2O formations. The presence of ammonia increases the laminar flame speed and permits a lower extinction temperature, indicating the mixture of methanol and ammonia can improve the stability of hydrothermal flames.
通过压力和热力学修正,建立了水热火焰下氨和甲醇共氧化的详细化学动力学模型。通过与实验温升、甲醇和氨的去除效率进行比较,对模拟模型进行了验证。分析了纯氨燃烧以及热液火焰下氨和甲醇共氧化的物种演化、反应路径和反应敏感性。在热液火焰下的氨和甲醇共氧化反应中,只有当甲醇消耗到一定量时,氨浓度才开始下降,这表明甲醇的加入促进了氨的降解。此外,与甲醇提供的活性自由基相比,反应热更有利于点火和氨向氮的转化。点火延迟时间是氨/甲醇浓度比的函数,不同甲醇浓度下,点火延迟时间的最小值约为ωNH3/ωCH3OH = 1。较高的预热温度有利于形成更多的 NOX,但较少的 N2O,而较高的氨浓度则同时有利于 NOX 和 N2O 的形成。氨的存在提高了层流火焰的速度,并允许较低的熄灭温度,这表明甲醇和氨的混合物可以提高水热火焰的稳定性。
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引用次数: 0
Influence of external magnetic field on nanofluid dynamics using a two-phase Lattice Boltzmann Mixture Model at low Reynolds numbers 利用低雷诺数下的两相晶格玻尔兹曼混合物模型研究外部磁场对纳米流体动力学的影响
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-24 DOI: 10.1016/j.cherd.2024.09.035
This work examines the behavior of an external magnetic field-induced Al2O3-water nanofluid flow between two parallel plates, with a particular emphasis on low Reynolds number scenarios. Understanding the dynamics of magnetohydrodynamic (MHD) flows in applications including energy systems, cooling systems, and medicinal devices depends on solving this problem. For the first time, a new two-phase lattice Boltzmann method was used to simulate the flow in conjunction with the mixture model. This methodology was specifically designed for nanofluid flow in the presence of magnetic field. Three coupled transport equations for flow velocity, concentration of nanoparticles, and magnetic field intensity are solved using this method. Three various cases were examined numerically. By comparing the simulated velocity profiles with analytical solutions in the first case, model validation was accomplished, demonstrating a strong agreement with less than 1 % variance. The impact of different inflow nanoparticle volume fractions (0.05 and 0.01) on the velocity field at various Reynolds numbers (0.5, 1, 10) and Hartmann numbers (0, 10, 20) was investigated in the second case. The findings showed that for Reynolds numbers of 0.5, 1, and 10, respectively, the velocity magnitude dramatically fell by approximately 75 %, 68 %, and 30 % as the Hartmann number grew from 0 to 20. Alongside this decrease, vortices began to form at Hartmann numbers of 10 and 20. Furthermore, the influence of the magnetic field diminished as the Reynolds number increased from 0.5 to 10, resulting in a noticeable reduction in vortex intensity. In the third case, where the nanoparticle volume fractions at the inlet were closer (e.g., 0.03 and 0.02), the intensity of the vortices decreased compared to the second case. The study demonstrates the robustness of the proposed model and its applicability across scientific and engineering domains. The novelty lies in quantifying MHD effects on nanofluid flow and particle distribution using a two-phase lattice Boltzmann approach, offering more precise and efficient simulations than existing methods. The findings provide new insights into the interaction between magnetic fields and nanofluids, especially at low Reynolds numbers, and emphasize the critical role of nanoparticle distribution in flow dynamics.
这项研究探讨了外部磁场诱导的 Al2O3-水纳米流体在两个平行板之间流动的行为,尤其侧重于低雷诺数情况。要了解能源系统、冷却系统和医疗设备等应用中的磁流体动力学,就必须解决这个问题。该研究首次采用了一种新的两相晶格玻尔兹曼方法,结合混合物模型来模拟流动。该方法专门针对存在磁场的纳米流体流动而设计。使用该方法求解了流速、纳米粒子浓度和磁场强度的三个耦合传输方程。对三种不同情况进行了数值检验。通过比较第一种情况下的模拟速度曲线和分析解法,完成了模型验证,结果表明两者非常吻合,方差小于 1%。在第二种情况下,研究了不同流入纳米粒子体积分数(0.05 和 0.01)对不同雷诺数(0.5、1、10)和哈特曼数(0、10、20)下速度场的影响。研究结果表明,对于雷诺数分别为 0.5、1 和 10 的情况,当哈特曼数从 0 增至 20 时,速度幅值急剧下降了约 75%、68% 和 30%。在速度降低的同时,哈特曼数为 10 和 20 时开始形成涡旋。此外,当雷诺数从 0.5 增加到 10 时,磁场的影响减弱,导致涡旋强度明显降低。在第三种情况下,入口处的纳米粒子体积分数更接近(如 0.03 和 0.02),涡流强度比第二种情况有所降低。这项研究证明了所提模型的稳健性及其在科学和工程领域的适用性。新颖之处在于利用两相晶格玻尔兹曼方法量化了 MHD 对纳米流体流动和粒子分布的影响,提供了比现有方法更精确、更高效的模拟。研究结果为磁场与纳米流体之间的相互作用(尤其是在低雷诺数条件下)提供了新的见解,并强调了纳米粒子分布在流动动力学中的关键作用。
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引用次数: 0
Non-free radicals based advanced oxidation processes: Research progress and future prospects 基于非自由基的高级氧化工艺:研究进展与未来展望
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-21 DOI: 10.1016/j.cherd.2024.09.030
Due to the strong oxidizing ability of free radicals, advanced oxidation processes (AOPs) are almost considered to be the 'universal key' for organic wastewater treatment, but they cannot be perfect. AOPs has always been built on the basis of strong oxidizing free radicals (free radicals based AOPs, FAOPs), which are difficult to resist the interference of common magazines (inorganic anions and dissolved organic matters) in practical wastewater, and their selectivity is not satisfactory. The above problems seem to be well solved in the non-free radicals based AOPs (NFAOPs) system, because non-radicals represented by singlet oxygen exhibit strong anti-interference ability and selectivity to benzene compounds with electron donating groups. However, the current understanding of NFAOPs does not match their application potential. Therefore, this work attempts to make a detailed review on the types, identification, advantages and disadvantages of NFAOPs, in order to provide some guidance for the subsequent research on their mechanism, initiation and performance optimization.
由于自由基的强氧化能力,高级氧化工艺(AOPs)几乎被认为是有机废水处理的 "万能钥匙",但它并不完美。AOPs 一直建立在强氧化自由基(基于自由基的 AOPs,FAOPs)的基础上,难以抵抗实际废水中常见杂志(无机阴离子和溶解性有机物)的干扰,其选择性也不尽如人意。基于非自由基的 AOPs(NFAOPs)系统似乎可以很好地解决上述问题,因为以单线态氧为代表的非自由基表现出很强的抗干扰能力,并且对带有电子捐赠基团的苯化合物具有选择性。然而,目前对 NFAOPs 的了解与其应用潜力并不匹配。因此,本研究试图对 NFAOPs 的类型、识别、优缺点等方面进行详细综述,以期为后续对其机理、引发和性能优化等方面的研究提供一些指导。
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引用次数: 0
An Integrated Dynamic and Quality Modeling Framework for Batch Processes 批量工艺的动态和质量综合建模框架
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-21 DOI: 10.1016/j.cherd.2024.09.026
This manuscript considers batch process operations and addresses the challenge of identifying a model that synergistically captures the dynamic input–output behavior of continuously measured variables along with the quality variables measured only at batch termination. To this end, an optimization-based framework is developed to identify one model that captures both the dynamics between the inputs and the continuously measured output variables, measurements of which are available at every time step, and the relation between the dynamic “state” information and the terminal quality measurements. Existing approaches either do not identify the dynamic and the quality model simultaneously, or they simply connect the whole trajectory of the process variables with the qualities and do not address the dynamic relationship between the inputs and the process variables. The improved modelling performance of the model obtained from this approach is demonstrated using data from a Uni-axial Rotational Molding process, and compared with existing modelling approaches.
本手稿考虑了批量流程操作,并解决了确定一个模型的难题,该模型可协同捕捉连续测量变量的动态输入输出行为,以及仅在批量终止时测量的质量变量。为此,我们开发了一个基于优化的框架,以确定一个既能捕捉输入与连续测量的输出变量(可在每个时间步进行测量)之间动态关系,又能捕捉动态 "状态 "信息与终端质量测量之间关系的模型。现有的方法要么没有同时确定动态模型和质量模型,要么只是将过程变量的整个轨迹与质量联系起来,而没有解决输入与过程变量之间的动态关系。通过使用单轴旋转成型工艺的数据,并与现有的建模方法进行比较,证明了这种方法所获得的模型的改进建模性能。
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引用次数: 0
A mathematical programming model for the supply chain of lithium in a macroscopic system: The case-study of Mexico 宏观系统中锂供应链的数学编程模型:墨西哥案例研究
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-20 DOI: 10.1016/j.cherd.2024.09.028
This work presents a mathematical programming model for the optimal decision making on the supply chain of lithium and lithium compounds in a macroscopic system. The model considers the exploitation of the economically feasible natural sources; it also considers the processing and purification stages as well as the transportation costs needed to satisfy the demand of the several lithium applications, such as Li-ion batteries. Given the significance of circular economy, a discussion on the remanufacturing and recycling of the battery components is also included. Currently, there is no exploitation and production of lithium in Mexico; however, since Mexico is the 7th vehicle manufacturer in the world, information from the potential Lithium deposits in Mexico and its corresponding demands are used to explore the potential and the techno-economic decision making required within such a supply chain.
这项研究提出了一个数学编程模型,用于宏观系统中锂和锂化合物供应链的优化决策。该模型考虑了经济上可行的天然资源的开发,还考虑了满足锂离子电池等多种锂应用需求所需的加工和提纯阶段以及运输成本。鉴于循环经济的重要性,本报告还讨论了电池组件的再制造和回收利用问题。目前,墨西哥没有锂的开采和生产;但是,由于墨西哥是世界上第七大汽车制造商,墨西哥潜在的锂矿床及其相应需求的信息被用来探索这种供应链所需的潜力和技术经济决策。
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引用次数: 0
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Chemical Engineering Research & Design
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