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Three-dimensional numerical simulation of coal and papermaking trash co-combustion in a circulating fluidized bed 煤与造纸垃圾在循环流化床中共燃的三维数值模拟
IF 4.5 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-11-19 DOI: 10.1016/j.powtec.2024.120464
Wanqiang Wu , Lin Li , Junhua Mao , Shuo Zhang , Quanbin Gu , Minmin Zhou , Xiaoyan Lu , Lunbo Duan
Circulating fluidized bed (CFB) combustion is a important method of waste treatment with the benefits of harmlessness, recycling, and energy recovery. Using the existing co-firing CFB boiler to dispose of waste can reduce investment in boilers and environmental protection equipment. However, there is currently limited research available on the co-combustion of coal and waste (especially for papermaking trash), and the mechanism of pollutant emissions during unit operation remains unclear. In this work, the co-combustion of coal and papermaking trash in a three-dimensional industrial-scale CFB are investigated by using the Dense Discrete Phase Model (DDPM) method. Both homogeneous reactions (such as fuel particle pyrolysis, combustion, and surface reaction) and non-homogeneous reactions (such as gas combustion and pollutant generation) are considered. The co-combustion characteristics are comprehensively analyzed in terms of gas distribution, chemical reaction rates, and bed temperature under various operating conditions, including fuel mixing ratio, secondary air arrangement, and excess air coefficient. The results are obtained by comparing the distribution profile along the height. By reducing the mixing ratio of papermaking trash, the excess air coefficient, and adjusting the secondary air arrangement in the lower region, an expanding, reducing atmosphere is observed in the vicinity of the fuel feeding point. This, in turn, leads to an increase in CO concentration and a decrease in NO emissions, which is attributable to the interplay of gas distribution, chemical reaction rates, and bed temperature. A reduction in NO gas emissions was achieved by adjusting the secondary air arrangement and the excess air coefficient. Overall, this work provides valuable insights into the co-combustion characteristics of coal and papermaking trash in an industrial-scale circulating fluidized bed boilers.
循环流化床(CFB)燃烧是一种重要的垃圾处理方法,具有无害化、循环利用和能源回收等优点。利用现有的共燃 CFB 锅炉处理垃圾,可以减少锅炉和环保设备的投资。然而,目前关于煤与垃圾(尤其是造纸垃圾)共燃的研究还很有限,机组运行过程中污染物排放的机理还不清楚。本研究采用密集离散相模型(DDPM)方法研究了煤和造纸垃圾在三维工业规模 CFB 中的共燃。既考虑了均相反应(如燃料颗粒热解、燃烧和表面反应),也考虑了非均相反应(如气体燃烧和污染物生成)。在燃料混合比、二次风布置和过量空气系数等不同运行条件下,从气体分布、化学反应速率和床层温度等方面全面分析了共燃特性。通过比较沿高度的分布曲线,得出了结果。通过降低造纸垃圾混合比、过量空气系数和调整下部区域的二次空气布置,在燃料进料点附近观察到了膨胀、还原气氛。这反过来又导致了 CO 浓度的增加和 NO 排放量的减少,这归因于气体分布、化学反应速率和床层温度的相互作用。通过调整二次空气布置和过量空气系数,实现了氮氧化物气体排放量的减少。总之,这项工作为了解工业规模循环流化床锅炉中煤炭和造纸垃圾的共燃特性提供了宝贵的见解。
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引用次数: 0
Discrete element modeling of irregular-shaped soft pine particle flow in an FT4 powder rheometer 不规则形状软松颗粒在 FT4 粉末流变仪中流动的离散元建模
IF 4.5 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-11-17 DOI: 10.1016/j.powtec.2024.120437
Zakia Tasnim , Qiushi Chen , Yidong Xia , Ahmed Hamed , Jordan Klinger , Ricardo Navar , Benjamin Davis
Pine residues are a commonly used biomass feedstock that consists of different anatomical fractions, each with distinct particle characteristics. In this work, an experiment-informed discrete element model is developed to investigate the flowability of pine residues in an FT4 rheometer. Multi-sphere particles with distinct particle attributes are created to model each anatomical fraction type. A systematic analysis of specimens with varying particle characteristics (e.g., anatomical fraction type, particle shape, and size) is conducted to elucidate the relationship between particle attributes and flowability. The results show that stems recorded the highest axial force and torque and, correspondingly, the highest flow energy, which is attributed to their high stiffness and interlocking effect. Increasing their percentage in the mixture increases the flow energy while increasing needles tends to decrease flow energy. Knowledge gained in this study on the flow of anatomical fractions is important for the efficient and robust processing of pine residues.
松树残渣是一种常用的生物质原料,它由不同的解剖学组分组成,每种组分都具有不同的颗粒特征。在这项工作中,开发了一种实验信息离散元素模型,用于研究松树残渣在 FT4 流变仪中的流动性。创建了具有不同颗粒属性的多球体颗粒,以模拟每种解剖馏分类型。对具有不同颗粒特征(如解剖组分类型、颗粒形状和大小)的试样进行了系统分析,以阐明颗粒属性与流动性之间的关系。结果表明,茎记录的轴向力和扭矩最大,相应地,流动能也最大,这归因于它们的高刚度和连锁效应。增加茎在混合物中的比例会增加流动能,而增加针则会降低流动能。本研究中获得的有关解剖馏分流动的知识对于高效、稳健地加工松木残渣非常重要。
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引用次数: 0
Formulation of blast-furnace slag for use in hydraulically bound construction materials 用于水力结合建筑材料的高炉矿渣配方
IF 4.5 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-11-17 DOI: 10.1016/j.powtec.2024.120455
Aline Weicht , Maike Peters , Lydia Achelis , Stefan Evers , Frank Hlawatsch , Daniel Ufermann-Wallmeier , Volker Uhlenwinkel , Udo Fritsching
Dry powder granulation of slag melts by gas atomization offers a means of reducing the resource expenditure associated with the conventional wet processing of blast furnace slags (BFS). Slags are a by-product of the iron production process and are subsequently processed to create a fine powder, which is then used in the manufacture of building materials.
The melt atomization process, which is widely used in metal powder production, was adapted to process the slag into fine, amorphous and spherical particles. Therefore, this study investigates the development of an adapted high-temperature atomization process utilizing a new developed atomizer, the resulting properties of the slag particles, and the suitability of atomized blast furnace slag powders (ABFS) for use in building materials.
It is demonstrated that BFS can be properly atomized to form spherical, amorphous particles that exhibit excellent flowability and a low Carr-Index. The utilization of heated atomization gas and high atomizing gas pressure increases the content of small particles below 200 μm in diameter with up to 60 % of the powder mass. The atomized slag powder exhibits comparable latent hydraulic properties as ground slag powders. The utilization of the atomized slag powder fraction below 90 μm in concrete approaches the results of formulations containing conventionally processed slag. In this way, the requisite water content in concrete formulations can be diminished, and the concrete formulation's CO2 footprint may be reduced. Consequently, liquid BFS can be directly processed into spherical and amorphous particles through hot gas atomization and the resulting slag powder can be utilized in building materials.
通过气体雾化技术对熔渣进行干粉造粒,可以减少高炉炉渣(BFS)传统湿法加工过程中的资源消耗。炉渣是炼铁过程中产生的副产品,随后被加工成细粉,用于制造建筑材料。熔融雾化工艺广泛应用于金属粉末生产,经调整后可将炉渣加工成细小、无定形的球形颗粒。因此,本研究利用新开发的雾化器,对高温雾化工艺的开发、由此产生的矿渣颗粒特性以及雾化高炉矿渣粉(ABFS)在建筑材料中的适用性进行了研究。研究表明,高炉矿渣粉经适当雾化后可形成球形、无定形颗粒,这些颗粒具有优异的流动性和较低的卡尔指数。利用加热的雾化气体和较高的雾化气体压力可增加直径小于 200 μm 的小颗粒的含量,最高可达粉末质量的 60%。雾化矿渣粉具有与研磨矿渣粉相当的潜在水力特性。在混凝土中使用直径小于 90 μm 的雾化矿渣粉时,其效果接近于含有传统加工矿渣的配方。这样,混凝土配方中所需的含水量就可以减少,混凝土配方的二氧化碳排放量也可以降低。因此,液态 BFS 可通过热气雾化直接加工成球形和无定形颗粒,由此产生的矿渣粉可用于建筑材料。
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引用次数: 0
Enhanced efficacy of sodium dodecyl sulfonate in the reverse flotation of hematite with dodecylamine as the collector 十二烷基磺酸钠在以十二胺为捕收剂的赤铁矿反浮选中的功效增强
IF 4.5 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-11-17 DOI: 10.1016/j.powtec.2024.120459
Ximei Luo , Lufan Jia , Shanlong Yang , Xin Guo , Xingyu Liu , Yunfan Wang
The cationic reverse flotation of fine iron ore faces the issue of foam stability, which negatively impacts the flotation performance. The effects of single collectors, dodecylamine (DDA) and sodium dodecyl sulfonate (SDS), as well as their combination (DDA + SDS), on the flotation of quartz and hematite were thoroughly examined through micro-flotation and froth stability experiments. The interactions between DDA and SDS, along with the enhanced performance of SDS in the reverse flotation of hematite with DDA, were analyzed using Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, time-of-flight secondary ion mass spectrometry, and zeta-potential analysis. The findings indicated that adding SDS to DDA in a specific ratio alleviated the excessive froth stability associated with DDA and improved flotation performance. At pH 7, negatively charged SDS could not adsorb onto mineral surfaces when used alone but could co-adsorb with DDA due to their strong interaction. While SDS co-adsorbed on both minerals, it had minimal impact on DDA adsorption on quartz but significantly reduced it on hematite, leading to differing flotation recoveries. This discrepancy was explained by the difference in charge amounts on the quartz and hematite surfaces, as well as the subsequent adsorption processes.
精细铁矿石的阳离子反浮选面临泡沫稳定性问题,这对浮选性能产生了负面影响。通过微浮选和泡沫稳定性实验,深入研究了单一捕收剂十二胺(DDA)和十二烷基磺酸钠(SDS)以及它们的组合(DDA + SDS)对石英和赤铁矿浮选的影响。利用傅立叶变换红外光谱、X 射线光电子能谱、飞行时间二次离子质谱和 zeta 电位分析法分析了 DDA 和 SDS 之间的相互作用,以及 SDS 在 DDA 反浮选赤铁矿时的增强性能。研究结果表明,在 DDA 中按特定比例添加 SDS 可减轻与 DDA 相关的过度泡沫稳定性,并改善浮选性能。在 pH 值为 7 时,单独使用带负电荷的 SDS 无法吸附到矿物表面,但由于它们之间的强相互作用,可以与 DDA 共同吸附。虽然 SDS 在两种矿物上都有共吸附作用,但它对 DDA 在石英上的吸附影响极小,而对赤铁矿的吸附影响却大大降低,导致浮选回收率不同。造成这种差异的原因是石英和赤铁矿表面的电荷量不同,以及随后的吸附过程不同。
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引用次数: 0
On-line image analysis for evaporative crystallization of xylose 木糖蒸发结晶的在线图像分析
IF 4.5 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-11-17 DOI: 10.1016/j.powtec.2024.120446
Qihang Zhu, Guangzheng Zhou, Guanghao Hou, Xue Zhong Wang
On-line imaging technique was investigated for monitoring industrial production of xylose crystals via evaporation, with the focus being on the fine crystals since they affect the efficacy of downstream filtration, and also lead to product loss. High solid concentration and crystal agglomeration pose great challenges to the image analysis, hindering quantitative understanding of the crystallization process and possible control actions. Three different analysis methods were examined, including deep learning-based semantic segmentation (Swin Transformer) and instance segmentation (Mask R-CNN) together with an advanced orthodox approach. Swin Transformer outperformed other two methods by a large margin, indicating that the semantic segmentation is more suitable for the present scenario of evaporation crystallization. Its precision, recall, F1 score, Jaccard index, and accuracy reach 0.903, 0.887, 0.894, 0.810, and 0.873, respectively. The fine crystals were extracted by image post-processing, and the evolution of their area fractions, equivalent diameters, and aspect ratios were analyzed in details.
研究了利用在线成像技术监测木糖结晶蒸发法的工业生产,重点关注细晶,因为它们会影响下游过滤的效果,也会导致产品损失。高固体浓度和晶体团聚给图像分析带来了巨大的挑战,阻碍了对结晶过程的定量理解和可能的控制措施。研究了三种不同的分析方法,包括基于深度学习的语义分割(Swin Transformer)和实例分割(Mask R-CNN)以及一种先进的正统方法。Swin Transformer的性能明显优于其他两种方法,表明该语义分割方法更适合目前蒸发结晶的场景。其准确率、召回率、F1得分、Jaccard指数和准确率分别达到0.903、0.887、0.894、0.810和0.873。通过图像后处理提取细晶,详细分析其面积分数、等效直径和纵横比的演变规律。
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引用次数: 0
Upscaling co-amorphous formulation of naringin-quinacrine dihydrochloride translating from laboratory to pilot scale using spray drying for improved physicochemical and mechanical properties 利用喷雾干燥技术改善柚皮苷-盐酸喹哪啶的物理化学和机械性能,从实验室到中试规模的柚皮苷-盐酸喹哪啶共晶制剂升级
IF 4.5 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-11-17 DOI: 10.1016/j.powtec.2024.120458
Lasya Priya Katukam, Amruta Prabhakar Padakanti, Naveen Chella
The current work focuses on improving the poor physicochemical and mechanical properties of naringin (NRN) and quinacrine dihydrochloride (QDH) by formulating a co-amorphous system where the properties of individual drugs complement each other. Additionally, an attempt was made to evaluate the effectiveness of spray-drying in scaling up the stable co-amorphous formulations produced by lab-scale process like rotary evaporation. Analytical processes including PXRD, DSC, SEM, and FT-IR spectroscopy confirmed the amorphization of NRN-QDH and molecular interactions between two. A significant enhancement in the NRN solubility along with 10 &19-folds improvement in dissolution rate was observed in FaSSGF & FaSSIF. The flow properties and compression behaviour of QDH were improved in the resultant co-amorphous formulation as confirmed by the micromeritics and Heckel analysis. These positive results encourage further investigation of the preclinical studies to prove the pharmacokinetic and dynamic benefits of this combination and their successful transfer to clinical applications.
目前的工作重点是通过配制一种共晶体系来改善柚皮苷(NRN)和盐酸喹哪啶(QDH)较差的物理化学和机械性能,在这种体系中,两种药物的性能相互补充。此外,还尝试评估喷雾干燥法在放大实验室规模工艺(如旋转蒸发)生产的稳定共晶制剂方面的有效性。包括 PXRD、DSC、SEM 和 FT-IR 光谱在内的分析过程证实了 NRN-QDH 的非晶化以及二者之间的分子相互作用。在 FaSSGF 和 FaSSIF 中,NRN 的溶解度明显提高,溶解速率提高了 10 和 19 倍。经微观力学和 Heckel 分析证实,QDH 的流动特性和压缩行为在由此产生的共晶制剂中得到了改善。这些积极的结果鼓励我们进一步开展临床前研究,以证明这种组合的药代动力学和动态优势,并将其成功应用于临床。
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引用次数: 0
Numerical study of proppant embedment under proppant-coal seam interaction 支撑剂-煤层相互作用下支撑剂嵌入的数值研究
IF 4.5 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-11-17 DOI: 10.1016/j.powtec.2024.120456
Jiaojiao Zhang, Lei Zhou, Liulin Fang, Xiangyan Ren, Xiaocheng Li
Experimental studies on proppant embedment in coal seams often overlook factors like pulverized coal shedding, leading to inaccuracies. This study developed a numerical model for proppant embedment in coal seams using elastoplastic theory and the material point method (MPM). This approach addresses the underestimation of embedment depth under high closure stress due to ignored pulverized coal shedding in experiments and overcomes challenges in the traditional numerical simulation of large coal deformation and contact issues. We validated the model through two fundamental numerical cases. Proppant-coal interactions were analyzed under five closure stresses, along with the effects of proppant size and coal strength. Results revealed that proppant embedment occurs in two distinct stages: an initial linear increase attributed to shear damage, followed by a nonlinear rise driven by shear-tensile damage. Traditional experiments underestimated the embedment depth, which was consistent with numerical simulations during the damage stage; however, simulations indicated that embedment depths were doubled at high stress levels. Smaller proppants or higher coal strength raised the critical stress for coal failure. Notably, 1.5 mm proppants embedded ten times deeper than 0.3 mm proppants, with a quadrupled coal damage area. Low-rank coal demonstrated 1.5 times deeper embedment and double the damage area compared to high-rank coal. This study provides a theoretical basis for optimizing proppant selection in hydraulic fracturing.
有关支撑剂在煤层中嵌入的实验研究往往会忽略煤粉脱落等因素,从而导致研究结果不准确。本研究利用弹塑性理论和材料点法 (MPM) 建立了煤层中支撑剂嵌入的数值模型。该方法解决了实验中由于忽略煤粉脱落而导致的高封闭应力下嵌入深度被低估的问题,并克服了传统数值模拟中的大煤变形和接触问题。我们通过两个基本的数值案例验证了该模型。我们分析了五种封闭应力下的支撑剂与煤的相互作用,以及支撑剂尺寸和煤强度的影响。结果表明,支撑剂嵌入发生在两个不同的阶段:最初的线性增加归因于剪切破坏,随后是由剪切-拉伸破坏驱动的非线性上升。传统实验低估了嵌入深度,这与破坏阶段的数值模拟结果一致;但模拟结果表明,在高应力水平下,嵌入深度增加了一倍。较小的支撑剂或较高的煤炭强度提高了煤炭破坏的临界应力。值得注意的是,1.5 毫米的支撑剂嵌入深度是 0.3 毫米支撑剂的十倍,煤炭破坏面积增加了四倍。低阶煤的嵌入深度是高阶煤的 1.5 倍,破坏面积是高阶煤的两倍。这项研究为优化水力压裂中支撑剂的选择提供了理论依据。
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引用次数: 0
Dynamic behavior and defect control in LPBF of quartz glass: Insights from VOF model simulations 石英玻璃 LPBF 中的动态行为和缺陷控制:VOF 模型模拟的启示
IF 4.5 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-11-17 DOI: 10.1016/j.powtec.2024.120450
Yating Qiu , Tian Yang , Hankun Zhu , Wei Han , Koji Sugioka , Lingbao Kong
This study investigates laser powder bed fusion (LPBF) applied to quartz glass powder through numerical simulations using the Volume of Fluid (VOF) model. A comprehensive LPBF model was developed to explore dynamic processes and defect formations. The influence of LPBF parameters on solidification quality was quantitatively analyzed, categorizing melting and solidification into four distinct types. Key results include a quantified heat-affected depth of 110 μm and a partial melting depth of 27 μm. The study also identifies keyhole-induced porosity, driven by asymmetry in keyhole geometry, recoil pressure, surface tension, and gravity, and presents two distinct bubble dynamics along with spattering phenomena. Multi-track scanning simulations revealed that preheating from initial tracks improves subsequent track quality by reducing defects. The results highlight the longer duration required to stabilize the molten pool in quartz glass compared to metals, providing valuable insights into parameter optimization for LPBF of quartz glass.
本研究通过使用流体体积(VOF)模型进行数值模拟,对应用于石英玻璃粉末的激光粉末床熔融(LPBF)进行了研究。建立了一个全面的 LPBF 模型,以探索动态过程和缺陷形成。定量分析了 LPBF 参数对凝固质量的影响,将熔化和凝固分为四种不同类型。主要结果包括量化的热影响深度为 110 μm,部分熔化深度为 27 μm。该研究还确定了由钥匙孔几何形状不对称、反冲压力、表面张力和重力驱动的钥匙孔诱发孔隙率,并呈现了两种不同的气泡动力学和溅射现象。多轨道扫描模拟显示,从初始轨道开始预热可减少缺陷,从而提高后续轨道质量。结果突出表明,与金属相比,稳定石英玻璃熔池所需的时间更长,这为石英玻璃 LPBF 的参数优化提供了宝贵的见解。
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引用次数: 0
Local-scale variability in packed beds of polyhedral particles: Structural and thermal distribution 多面体颗粒填料床的局部尺度变化:结构和热分布
IF 4.5 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-11-17 DOI: 10.1016/j.powtec.2024.120461
Simson Julian Rodrigues, Neda Kazemi, Evangelos Tsotsas
Heat transfer in packed beds largely depends on the bed structure, which is strongly linked to particle shape, yet most prior work focuses on spherical particles. This work contributes towards a better understanding of particle shape effect on the local-scale and its variability. Particle beds are generated numerically and steady-state thermal simulations are conducted for 12 different particle shapes and three particle-to-gas conductivity ratios. Voronoi cells are extracted to obtain local cell porosities; distributions are studied statistically. Another crucial parameter, particle-particle contact areas, are evaluated and compared with shapes. Variability in local structure results in varied temperature profiles. Thermal fluctuations are substantially affected by irregular shapes, an effect that increases for highly conductive particles. Notably, the spatial distribution of phases with different conductance has a strong influence on the distribution of local heat flux. Predominantly, these outcomes also indicate the relevancy of including shape parameters in developing reactors or modeling other granular applications.
填料床中的传热在很大程度上取决于床层结构,而床层结构与颗粒形状密切相关,但之前的大部分工作都集中在球形颗粒上。这项研究有助于更好地理解颗粒形状对局部尺度的影响及其可变性。通过数值方法生成颗粒床,并针对 12 种不同的颗粒形状和三种颗粒与气体的传导比进行稳态热模拟。提取 Voronoi 单元以获得局部单元孔隙率;并对其分布进行了统计研究。对另一个关键参数--颗粒与颗粒之间的接触面积进行了评估,并与形状进行了比较。局部结构的变化导致温度曲线的变化。不规则形状会对热波动产生很大影响,这种影响在高传导性颗粒中更为明显。值得注意的是,具有不同传导性的相的空间分布对局部热通量的分布有很大影响。主要的是,这些结果还表明,在开发反应器或其他颗粒应用建模时,将形状参数包括在内非常重要。
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引用次数: 0
Flotation performance and adsorption mechanism of monazite after the transformation of hydrogen-based mineral phase by octyl hydroxamic acid 辛基羟肟酸转化氢基矿相后独居石的浮选性能和吸附机理
IF 4.5 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-11-16 DOI: 10.1016/j.powtec.2024.120462
Quankun Liu , Peng Gao , Jie Liu , Chenyang Guo , Guodong Wen
This study investigated the laws affecting flotation properties of monazite minerals after roasting pretreatment. The flotation performance and adsorption mechanism of monazite after roasting were investigated systematically through simulation tests, which included micro-flotation tests, Brunauer–Emmett–Teller (BET) analysis, contact angle measurement, zeta potential analysis, scanning electron microscopy energy dispersive spectroscopy, Fourier transform infrared analysis, X-ray photoelectron spectroscopy, and DFTB+. The results of the microflotation tests indicated that octyl hydroxamic acid (OHA) had a superior recovery effect on monazite at a pH of ∼9. The flotation performance of OHA on monazite was significantly better than those of salicylhydroxamic acid (SHA) and benzohydroxamic acid (BHA) under the same conditions. A molecular model of monazite after roasting was simulated and structurally optimized using DFTB+. The adsorption energies were calculated for SHA, BHA, and OHA, which confirmed the strong and stable adsorption of OHA on the surface of monazite after roasting.
本研究探讨了影响焙烧预处理后独居石矿物浮选性能的规律。通过模拟试验,包括微浮选试验、Brunauer-Emmett-Teller(BET)分析、接触角测量、zeta电位分析、扫描电子显微镜能量色散光谱、傅里叶变换红外分析、X射线光电子能谱和DFTB+,系统研究了焙烧后独居石的浮选性能和吸附机理。微浮选试验结果表明,辛基羟肟酸(OHA)在 pH 值为 9 ∼ 9 时对独居石有较好的回收效果。在相同条件下,OHA 对独居石的浮选性能明显优于水杨羟肟酸(SHA)和苯并羟肟酸(BHA)。利用 DFTB+ 模拟并优化了焙烧后独居石的分子模型。计算了 SHA、BHA 和 OHA 的吸附能,结果表明 OHA 在焙烧后的独居石表面有很强且稳定的吸附。
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引用次数: 0
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Powder Technology
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