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A detailed practical and theoretical study of the adsorptive potential of synthesised ceria impregnated activated graphite for aqueous Se(IV) and Te(IV) removal: Process optimisation, characterisation and mechanistic approach 对合成铈浸渍活性石墨去除水体中 Se(IV) 和 Te(IV) 的吸附潜力进行详细的实践和理论研究:工艺优化、特征描述和机理方法
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-19 DOI: 10.1016/j.cherd.2024.09.022
A cost-effective, simple, and earth friendly nanocomposite adsorbent was synthesized by in - situ penetration of ceria nanocrystals on graphite to remove aqueous selenium (IV) and tellurium (IV). Batch experiments optimize parameters such as pH, temperature, sorbent dosage and equilibration time of 30 minutes. The adsorbent exhibited the maximum adsorption capacities of 144.5 mg/g for Te(IV) and 29.3 mg/g for Se(IV). BET analysis revealed a specific surface area of 16.44 m²/g, an average pore diameter of 4.24 nm, and a high pore volume of 0.0519 cm³/g. The adsorbent was characterized before and after adsorption by SEM-EDX, XRD and FTIR. The sorption data could be well interpreted by the Langmuir model for both Se and Te and by the DR isotherm for Te(IV) at ambient temperature. Kinetic empirical data correlated positively with pseudosecond order for both Se and Te and the Elovich model for Te at room temperature. Kinetics and equilibrium isotherms suggested that the adsorption occurred through surface adsorption using electrostatic bonding along with physisorption involving steady diffusion and accommodation of analyte ions into mesopores and defects of the adsorbent. Chemisorption by electron transfer of the oxyanions of Se/Te with Ce3+/Ce4+ of the cerium impregnated graphite (CIAG) and ion exchange with functional groups on the activated graphite edges were other probable mechanisms. The adsorbent demonstrated the ability to be regenerated and reused over multiple cycles, with minimal interference from coexisting ions emphasizing its selectivity. All measurements were conducted in triplicate with the relative standard deviation (RSD) below 5 %. The optimised method was successfully applied in natural water samples from various sources, demonstrating strong potential for scaling up to field applications.
通过在石墨上原位渗透铈纳米晶体,合成了一种经济、简单、对环境友好的纳米复合吸附剂,用于去除水溶液中的硒(IV)和碲(IV)。批量实验优化了 pH 值、温度、吸附剂用量和 30 分钟的平衡时间等参数。该吸附剂对 Te(IV)和 Se(IV)的最大吸附容量分别为 144.5 毫克/克和 29.3 毫克/克。BET 分析显示,其比表面积为 16.44 m²/g,平均孔径为 4.24 nm,孔体积高达 0.0519 cm³/g。吸附剂在吸附前后均通过 SEM-EDX、XRD 和 FTIR 进行了表征。在环境温度下,Se 和 Te 的吸附数据可以用 Langmuir 模型很好地解释,Te(IV) 的吸附数据可以用 DR 等温线很好地解释。硒和碲的动力学经验数据与假秒阶正相关,室温下碲的动力学经验数据与埃洛维奇模型正相关。动力学和平衡等温线表明,吸附是通过静电结合的表面吸附以及分析离子在吸附剂的介孔和缺陷中稳定扩散和容纳的物理吸附实现的。铈浸渍石墨 (CIAG) 中的 Se/Te 氧阴离子与 Ce3+/Ce4+ 的电子转移产生的化学吸附以及活化石墨边缘上的官能团产生的离子交换是其他可能的机制。该吸附剂具有再生和多次循环使用的能力,共存离子的干扰极小,突出了其选择性。所有测量均在一式三份中进行,相对标准偏差(RSD)低于 5%。优化后的方法成功地应用于各种来源的天然水样,显示出其在现场应用中的巨大潜力。
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引用次数: 0
Enhancing water purification efficiency with zirconium-mercaptosuccinic acid metal-organic framework integrated mixed matrix membranes: Synthesis, comprehensive characterization, and performance insights 利用锆-巯基丁二酸金属有机框架集成混合基质膜提高水净化效率:合成、综合表征和性能见解
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-19 DOI: 10.1016/j.cherd.2024.09.021
The development of metal-organic framework (MOF) based membranes has shown great potential to address the bottlenecks in industrial wastewater treatment. This study emphasized a novel approach involving a zirconium-based MOF (Zr-MA-MOF) with mercaptosuccinic acid (MA) as a ligand for fabricating mixed matrix membranes (MMMs). These MMMs were fabricated using a polyethersulfone (PES) matrix embedded with different nanofiller loadings of 0.25, 0.5, 0.75, and 1.0 wt%. Consequently, this study investigated the impact of Zr-MA-MOF loadings on the membrane morphology and functional performance, particularly focusing on pure water flux, rejection of salts, heavy metals, and dyes, antifouling properties, and long-term stability. The MMM with a loading of 0.75 wt% Zr-MA-MOF emerged as a standout performer, delivering an exceptional water flux of 71 Lm−2h−1 and rejection efficiencies of 80, 74, and 99 % for divalent magnesium sulfate (MgSO4), monovalent sodium chloride (NaCl), and dyes (including methylene blue, congo red, and rose bengal), respectively. The heavy metal rejection capabilities of the Zr-MA-MOF membrane were equally remarkable, with rejection rates of 90, 92, and 94 % for arsenic, chromium, and aluminum ions, respectively. Furthermore, a flux recovery ratio of 92 % showcased the great potential for sustainable industrial applications. These findings revealed that the integration of Zr-MA-MOF into membrane technology holds great potential for water treatment processes, catering to both human consumption and industrial applications for diverse wastewater treatment needs.
基于金属有机框架(MOF)的膜的开发已显示出解决工业废水处理瓶颈的巨大潜力。本研究强调了一种以巯基丁二酸(MA)为配体的锆基 MOF(Zr-MA-MOF)制造混合基质膜(MMMs)的新方法。这些混合基质膜是用聚醚砜(PES)基质嵌入不同的纳米填料(0.25、0.5、0.75 和 1.0 wt%)制成的。因此,本研究调查了 Zr-MA-MOF 负载对膜形态和功能性能的影响,特别是对纯水通量、盐类、重金属和染料的去除、防污性能和长期稳定性的影响。负载量为 0.75 wt% Zr-MA-MOF 的 MMM 表现突出,水通量高达 71 Lm-2h-1,对二价硫酸镁(MgSO4)、一价氯化钠(NaCl)和染料(包括亚甲基蓝、刚果红和玫瑰红)的去除率分别为 80%、74% 和 99%。Zr-MA-MOF 膜的重金属抑制能力同样出色,对砷、铬和铝离子的抑制率分别为 90%、92% 和 94%。此外,通量回收率高达 92%,显示了可持续工业应用的巨大潜力。这些研究结果表明,将 Zr-MA-MOF 集成到膜技术中,在水处理过程中具有巨大的潜力,既能满足人类消费需求,也能满足工业应用中的各种废水处理需求。
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引用次数: 0
Investigation of interaction binary parameters for solubilities of the natural gas components in ionic liquids with EoS for predicting phase behavior 利用 EoS 预测相行为,研究离子液体中天然气成分溶解度的相互作用二元参数
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-18 DOI: 10.1016/j.cherd.2024.09.013
This paper describes multicomponent solubilities in ionic liquids using non-associative and associative equations of state (EoS). The parameterization routine was developed from liquid density and speed of sound data as an implementation procedure confirmed with the Aspen Plus simulator, which was used to evaluate the EoS’ phase equilibrium predictive performance. The [EMIM][BF4] and [BMIM][NTf2] ionic liquids were employed in this work. PC-SAFT with the 4 C associative scheme showed the best results in fitting the density and speed of sound curves. The deviation for [EMIM][BF4] was 0.12 % and 0.02 %, respectively, while for [BMIM][NTf2] was 0.05 % and 0.57 %, respectively. Regarding vapor-liquid equilibria, the CPA and PC-SAFT models presented the best predictive results, while PC-SAFT (4 C) presented, in general, a better fit for the binaries studied. The binary interaction parameter kij is near zero using PC-SAFT for C4+. So, we recommend using PC-SAFT with kij=0 between ionic liquids and C5+ or heavier hydrocarbons.
本文利用非关联和关联状态方程(EoS)描述了离子液体中的多组分溶解度。参数化例程是根据液体密度和声速数据开发的,其实施过程得到了 Aspen Plus 模拟器的确认,该模拟器用于评估 EoS 的相平衡预测性能。本研究采用了[EMIM][BF4]和[BMIM][NTf2]离子液体。采用 4 C 关联方案的 PC-SAFT 在拟合密度和声速曲线方面显示出最佳效果。EMIM][BF4] 的偏差分别为 0.12 % 和 0.02 %,而 [BMIM][NTf2] 的偏差分别为 0.05 % 和 0.57 %。在汽液平衡方面,CPA 和 PC-SAFT 模型的预测结果最好,而 PC-SAFT (4 C) 模型总体上更适合所研究的二元化合物。对于 C4+,使用 PC-SAFT 模型得出的二元相互作用参数 kij 接近于零。因此,我们建议在离子液体和 C5+ 或更重的碳氢化合物之间使用 kij=0 的 PC-SAFT。
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引用次数: 0
A green approach for non-thermal concentration of skim milk by forward osmosis combined with membrane distillation for draw solution regeneration 通过正向渗透结合膜蒸馏进行汲取液再生的脱脂奶非热浓缩绿色方法
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-18 DOI: 10.1016/j.cherd.2024.09.007

As a cost-effective and sustainable technique, the hybrid forward osmosis (FO)-membrane distillation (MD) system has been conceptually demonstrated for the non-thermal concentration of skim milk and the regeneration of draw solution (DS). The FO unit was employed to concentrate skim milk, achieving up to a 2.91-fold based on total soluble solids (TSS) within 24 h. Meanwhile, the MD unit was used for the regeneration of the diluted DS from the FO process, restoring its high osmotic pressure. Enzymatic cleaning containing 0.1 % trypsin and 0.1 % lactase proved to be the most efficient cleaning method to restore water flux. The diluted DS from FO could be reconcentrated to its original level using MD process. The analysis of membrane fouling revealed that proteins and polysaccharides were the primary constituents of the fouling layer during the concentration of skim milk. The degree of membrane fouling was affected by the driving force and hydrodynamic conditions. Furthermore, the hybrid FO-MD system showed superior performance, with energy consumption nearly 50 % lower than that of traditional evaporator. Overall, this work provides a scientific and engineering foundation for the potential application of the FO-MD process in the non-thermal concentration of skim milk and the recovery of DS.

作为一种具有成本效益和可持续发展的技术,正渗透(FO)-膜蒸馏(MD)混合系统已在脱脂牛奶的非热浓缩和汲取液(DS)再生方面得到概念性验证。采用 FO 设备浓缩脱脂奶,在 24 小时内使总可溶性固形物(TSS)增加了 2.91 倍。同时,MD 设备用于再生 FO 过程中稀释的脱脂奶,恢复其高渗透压。含有 0.1 % 胰蛋白酶和 0.1 % 乳糖酶的酶清洗被证明是恢复水通量的最有效清洗方法。使用 MD 工艺可将来自 FO 的稀释 DS 重新浓缩到原来的水平。膜堵塞分析表明,蛋白质和多糖是浓缩脱脂奶过程中堵塞层的主要成分。膜堵塞程度受驱动力和流体力学条件的影响。此外,FO-MD 混合系统性能优越,能耗比传统蒸发器低近 50%。总之,这项工作为 FO-MD 工艺在脱脂奶非热浓缩和 DS 回收中的潜在应用提供了科学和工程基础。
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引用次数: 0
Enhanced particle mixing performance of liquid-solid reactor under non-periodic chaotic stirring 非周期性混沌搅拌下增强液固反应器的颗粒混合性能
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-18 DOI: 10.1016/j.cherd.2024.09.027
This paper introduces the Chebyshev non-periodic chaotic stirring speed based on chaos theory. Additionally, it constructs the DEM-VOF coupled computational model to investigate non-periodic mixing within the reactor system. Numerical calculations are employed to compare and analyze Constant Stirring Speed (CSS) with Chebyshev Non-Periodic Chaotic Stirring Speed and its reverse (CRS, CRS-R). The results indicate that the number of particles deposited at the bottom of end diffusion decreases by 54.3 %. Moreover, it samples particle concentration per unit volume, resulting in a 70.3 % decrease in the Relative Concentration Standard Deviation (RCSD) of particles. Furthermore, it quantifies the mixing effect based on the distribution of distances between particles, leading to a 20.3 % increase in the Unit Block Mixing Index (UBMI). In conclusion, this study improves particle distribution characteristics by utilizing appropriate non-periodic variable speed intervals. Additionally, it provides technical support for production scenarios involving the mixing and dispersion of multiphase non-homogeneous systems.
本文介绍了基于混沌理论的切比雪夫非周期性混沌搅拌速度。此外,本文还构建了 DEM-VOF 耦合计算模型,以研究反应器系统内的非周期性混合。通过数值计算,比较分析了恒定搅拌速度(CSS)与切比雪夫非周期性混沌搅拌速度及其反向(CRS、CRS-R)。结果表明,沉积在末端扩散底部的颗粒数量减少了 54.3%。此外,它还对单位体积的颗粒浓度进行了采样,使颗粒的相对浓度标准偏差(RCSD)降低了 70.3%。此外,它还根据颗粒之间的距离分布来量化混合效果,从而使单位块混合指数(UBMI)提高了 20.3%。总之,这项研究通过利用适当的非周期性变速间隔改善了颗粒分布特性。此外,它还为涉及多相非均质系统混合和分散的生产方案提供了技术支持。
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引用次数: 0
Deep recovery of clean coal from coking middlings: Pre-separation in liquid-solid fluidized bed and subsequent flotation 从炼焦煤中深度回收精煤:液固流化床预分离和后续浮选
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-18 DOI: 10.1016/j.cherd.2024.09.023
The coking middlings remaining after the production of coking coal contain a significant amount of clean coal, which has the high economic and environmental value if it can be effectively enriched. To improve resource utilization and avoid the negative environmental impacts of coking middlings, this study evaluated a new comprehensive separation process (i.e., pre-gravity separation in liquid-solid fluidized bed and subsequent flotation) to achieve high-yield recovery of clean coal from coking middlings. Preliminary enrichment by gravity separation achieved a combustible recovery rate, a clean-coal yield, and an ash content of 64.43 %, 49.62 %, and 15.89 %, respectively. This product was ground for 20 min to further dissociate clean coal and inorganic minerals and was further enriched by flotation separation. Under optimal flotation conditions (rotational speed, 2200 rpm; mass of collector, 2 kg/t; mass of frother, 200 g/t; and pulp concentration, 40 g/L), a clean-coal combustible recovery rate of 84.19 % was achieved. Overall, the comprehensive separation process achieved a clean-coal product with a high yield of 38.82 % and low ash content of 9.08 %, which is suitable for use as coking coal for steel plants. The tailings, with an ash content of 51.49 % and a yield of 61.18 %, are suitable as fuel for power plants. Therefore, the comprehensive separation process provides good economic benefits.
炼焦煤生产后剩余的焦中煤含有大量的精煤,如果能够有效富集,具有很高的经济和环境价值。为提高资源利用率,避免焦化中煤对环境造成负面影响,本研究评估了一种新型综合分选工艺(即液固流化床预重力分选和后续浮选),以实现焦化中煤的高产精煤回收。通过重力分选进行初步富集后,可燃物回收率、精煤产量和灰分含量分别为 64.43 %、49.62 % 和 15.89 %。该产品经过 20 分钟的研磨,进一步解离出精煤和无机矿物,并通过浮选分离进一步富集。在最佳浮选条件下(转速 2200 rpm;捕收剂质量 2 kg/t;浮选剂质量 200 g/t;矿浆浓度 40 g/L),精煤可燃物回收率达到 84.19 %。总体而言,综合分选工艺获得了高产率(38.82%)和低灰分(9.08%)的洁净煤产品,适合用作钢铁厂的炼焦煤。尾矿灰分含量为 51.49 %,产率为 61.18 %,适合用作发电厂的燃料。因此,综合分离工艺具有良好的经济效益。
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引用次数: 0
Impact of concentration polarization on the performance of membrane gas separation processes: application to biogas upgrading 浓度极化对膜法气体分离过程性能的影响:在沼气提纯中的应用
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-17 DOI: 10.1016/j.cherd.2024.09.024

Through the illustrative application of biogas treatment, this paper investigates the impact of concentration polarization on the separation performance of emerging inorganic membranes in membrane gas separation processes. The results show that polarization may significantly reduce the biogas purification rate, although its effects on methane recovery remain moderate. Contrary to previous assumptions, the impact of polarization does not monotonously increase with increasing permeance to CO2 and selectivity. Material selectivity is shown to not significantly influence the polarization intensity, and the CO2 permeance at which peak polarization conditions occur is not constant but varies depending on the operating and geometric conditions considered. The impact of polarization impact intensifies with increasing fiber diameter and operating pressure, preventing taking full advantage of the exceptional permeances of inorganic membranes, and therefore, constitutes a major obstacle to their use as an alternative to conventional polymeric fibers.

本文通过对沼气处理的说明性应用,研究了膜气体分离过程中浓度极化对新兴无机膜分离性能的影响。结果表明,极化可能会大大降低沼气净化率,尽管其对甲烷回收的影响仍然不大。与之前的假设相反,极化的影响不会随着二氧化碳渗透率和选择性的增加而单调增加。事实证明,材料选择性对极化强度的影响不大,而极化峰值条件出现时的二氧化碳渗透率并不是恒定的,而是根据所考虑的操作和几何条件而变化。极化影响会随着纤维直径和工作压力的增加而加剧,从而使无机膜无法充分利用其优异的渗透性,因此成为将其用作传统聚合纤维替代品的主要障碍。
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引用次数: 0
PEBA/CNC-EGME mixed matrix membrane with interconnected networks for enhanced CO2 separation 具有互连网络的 PEBA/CNC-EGME 混合基质膜,用于提高二氧化碳分离效果
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-16 DOI: 10.1016/j.cherd.2024.09.020

To address the constraint of polyether block amide (PEBA) membrane in separating CO2 from N2, this study focused on developing PEBA/CNC-EGME mixed matrix membranes featuring an interconnected network. Crystal nano cellulose (CNC) bio-based fillers were employed as fixed fillers in these membranes, while ethylene glycol monophenyl ether (EGME) served as a semi-mobile agent. Various membranes were prepared by adding different ratios of CNC solution to PEBA and PEBA-EGME solutions. The structure and separation performance of these membranes were then examined using various techniques. It was observed that the membranes containing higher ratios of CNC exhibited superior performance compared to the Robeson upper bound line. This can be attributed to an adequate amount of CNC fillers, which enabled the establishment of an interconnected structure across the membrane width. As a result, these membranes were able to overcome the trade-off limitation and achieve higher performance. Among the fabricated membranes, the P1CNC1 membrane demonstrated the top performance, with a CO2/N2 selectivity of 113 and CO2 permeability of 100.75 Barrer. In the membranes where EGME is combined with CNC, the presence of EGME molecules as semi-mobile agents alongside CNC fillers successfully addressed the dissociation of the CO2 transport mechanism at low CNC ratios. This behavior allowed the establishment of interconnected networks even at low CNC ratios, enabling all membranes containing CNC and EGME to surpass the Robeson upper bound line. Notably, the P3CNC1EGME membrane exhibited the highest CO2 permeability (111 Barrer), and the P1CNC1EGME membrane demonstrated the highest CO2/N2 selectivity (121.9), which were 30 % and 166 % higher than those of the pure membrane, respectively.

为了解决聚醚嵌段酰胺(PEBA)膜在从 N2 分离二氧化碳方面的限制,本研究重点开发了具有互连网络的 PEBA/CNC-EGME 混合基质膜。这些膜采用了晶体纳米纤维素(CNC)生物基填料作为固定填料,而乙二醇单苯基醚(EGME)作为半流动剂。通过在 PEBA 和 PEBA-EGME 溶液中加入不同比例的 CNC 溶液,制备了各种膜。然后使用各种技术检测了这些膜的结构和分离性能。据观察,与罗伯逊上限线相比,含有较高比例 CNC 的膜表现出更优越的性能。这可归因于有足够数量的 CNC 填料,从而在整个膜宽度上建立了相互连接的结构。因此,这些膜能够克服权衡限制,实现更高的性能。在制作的膜中,P1CNC1 膜的性能最好,其 CO2/N2 选择性为 113,CO2 渗透率为 100.75 巴雷尔。在 EGME 与 CNC 相结合的膜中,EGME 分子作为半流动剂与 CNC 填料一起存在,成功地解决了低 CNC 比率下二氧化碳传输机制的解离问题。即使在较低的 CNC 比率下,这种行为也能建立相互连接的网络,使所有含有 CNC 和 EGME 的膜都能超过罗伯逊上限线。值得注意的是,P3CNC1EGME 膜的二氧化碳渗透率最高(111 巴雷尔),P1CNC1EGME 膜的二氧化碳/N2 选择性最高(121.9),分别比纯膜高出 30% 和 166%。
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引用次数: 0
Process simulation and evaluation of NH3/CO2 separation in melamine tail gas using deep eutectic solvent 利用深共晶溶剂分离三聚氰胺尾气中 NH3/CO2 的工艺模拟与评估
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-14 DOI: 10.1016/j.cherd.2024.09.012

Melamine tail gas contains large amounts of NH3 and CO2. Its NH3 uptake is important for improvement of gas quality and resource recycling. The conventional solvent absorption and urea cogeneration methods suffer from the high energy consumption. Due to the advantages of low price, good renewability and low toxicity for deep eutectic solvents (DESs), a new absorption and separation process using NH4SCN: glycerol (2:3) DES was proposed and simulated using Aspen Plus V12™ in present contribution. Based on estimation method and experimental data, physical parameters such as density, viscosity, heat capacity, and thermal conductivity of DES were obtained. Two new process technologies, the basic DES-based process (DES-0) and the enhanced DES-based (DES-EN), were evaluated from energy and cost effectiveness. The conventional water scrubbing process (WS), DES-0, and DES-EN were systematically evaluated from process sensitivity analysis. Results demonstrated that the NH3 concentration of the products reached 99.6 % (mass fraction) for all three methods. Compared with the WS method, the cooling water usage of DES-0 was reduced by 89.16 % and the equipment cost dropped by 86.46 %. The total separation cost of the DES-0 process was 158.56 $·t−1 NH3, 79.43 % lower than that of the WS process.

三聚氰胺尾气中含有大量的 NH3 和 CO2。吸收其中的 NH3 对改善气体质量和资源循环利用非常重要。传统的溶剂吸收和尿素热电联产方法能耗较高。由于深共晶溶剂(DES)具有价格低廉、可再生性好和毒性低等优点,本文提出了一种使用 NH4SCN:甘油(2:3)DES 的新型吸收和分离工艺,并使用 Aspen Plus V12™ 进行了模拟。根据估算方法和实验数据,获得了 DES 的密度、粘度、热容量和热导率等物理参数。从能源和成本效益的角度评估了两种新工艺技术,即基于 DES 的基本工艺(DES-0)和基于 DES 的增强工艺(DES-EN)。通过工艺敏感性分析,对传统的水洗涤工艺(WS)、DES-0 和 DES-EN 进行了系统评估。结果表明,这三种方法的产品中 NH3 浓度均达到 99.6%(质量分数)。与 WS 方法相比,DES-0 的冷却水用量减少了 89.16%,设备成本降低了 86.46%。DES-0 工艺的总分离成本为 158.56 美元-t-1 NH3,比 WS 工艺低 79.43%。
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引用次数: 0
Enhancing the emulsification and demulsification efficiency of switchable surfactants through molecular dynamics simulation: The roles of surfactant concentration, salinity, and structure 通过分子动力学模拟提高可切换表面活性剂的乳化和破乳化效率:表面活性剂浓度、盐度和结构的作用
IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-09-14 DOI: 10.1016/j.cherd.2024.09.018

This study aims to investigate the impacts of a surfactant structure, surfactant concentration, and salt content on switchable emulsification processes through molecular dynamics (MD) simulations. Specifically, we focus on assessing the properties and behaviors of water/tetradecane systems containing CO2-switchable acetamidine surfactant N’-dodecyl-N, N-dimethylacetamidine (C12DMAA) and C18 naphthalene sulfonate (C18PS), both of which are relevant to enhanced oil recovery processes. Utilizing MD simulations, we comprehensively explore the influence of the molecular composition of switchable surfactants, salinity, and surfactant concentration on the reversible processes of emulsification and demulsification in a complex oil/water/C18PS/C12DMAA system. This system can be activated through the injection of CO2 or N2 gas. Various analyses, including molecule mobility, hydration behavior, void volume analysis, a solvent accessible surface area (SASA), a diffusion coefficient, and relative concentration profiles, are employed to gain insights into the emulsification and demulsification processes. Our study reveals that lower surfactant concentrations result in the formation of partial emulsions, while the presence of salt disrupts surfactant hydration and weakens emulsification properties. Additionally, we observe that the impact of hydrogen bonding interactions is less pronounced at lower surfactant concentrations. Furthermore, the MD simulations provided insights into the interplay of a surfactant monomer number and alkyl phenyl introduction with a solvent-accessible surface area (SASA) and a void volume. Understanding these factors is crucial for designing and optimizing emulsion systems, particularly in oil recovery processes. The findings advance our understanding of CO2/N2-switchable surfactants, offering insights into their potential for sustainable development in the petroleum industry. This research contributes to the optimization of switchable surfactants, providing a foundation for improved emulsification processes in enhanced oil recovery applications.

本研究旨在通过分子动力学(MD)模拟研究表面活性剂结构、表面活性剂浓度和盐含量对可切换乳化过程的影响。具体来说,我们重点评估了含有二氧化碳可切换乙脒表面活性剂 N'-十二烷基-N,N-二甲基乙脒(C12DMAA)和 C18 萘磺酸盐(C18PS)的水/十四烷体系的性质和行为,这两种表面活性剂都与提高石油采收率过程有关。利用 MD 模拟,我们全面探讨了可切换表面活性剂的分子组成、盐度和表面活性剂浓度对复杂油/水/C18PS/C12DMAA 系统中乳化和反乳化可逆过程的影响。该系统可通过注入 CO2 或 N2 气体激活。为了深入了解乳化和破乳化过程,我们采用了各种分析方法,包括分子迁移率、水合行为、空隙体积分析、溶剂可及表面积 (SASA)、扩散系数和相对浓度曲线。我们的研究发现,较低的表面活性剂浓度会导致部分乳化的形成,而盐的存在会破坏表面活性剂的水合作用并削弱乳化特性。此外,我们还观察到,在表面活性剂浓度较低时,氢键相互作用的影响并不明显。此外,通过 MD 模拟,我们还深入了解了表面活性剂单体数量和烷基苯基引入与溶剂可及表面积(SASA)和空隙体积之间的相互作用。了解这些因素对于设计和优化乳液系统至关重要,尤其是在采油过程中。研究结果增进了我们对 CO2/N2 可切换表面活性剂的了解,为其在石油工业中的可持续发展潜力提供了见解。这项研究有助于优化可切换表面活性剂,为改进提高采油应用中的乳化过程奠定基础。
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引用次数: 0
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Chemical Engineering Research & Design
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