Chemical Engineering Research & Design最新文献

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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
Chemical Engineering Research & Design Pub Date : 2024-09-19 DOI: 10.1016/j.cherd.2024.09.022
{"title":"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","authors":"","doi":"10.1016/j.cherd.2024.09.022","DOIUrl":"10.1016/j.cherd.2024.09.022","url":null,"abstract":"<div><div>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 Ce<sup>3+</sup>/Ce<sup>4+</sup> 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.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Chemical Engineering Research & Design Pub Date : 2024-09-19 DOI: 10.1016/j.cherd.2024.09.021
{"title":"Enhancing water purification efficiency with zirconium-mercaptosuccinic acid metal-organic framework integrated mixed matrix membranes: Synthesis, comprehensive characterization, and performance insights","authors":"","doi":"10.1016/j.cherd.2024.09.021","DOIUrl":"10.1016/j.cherd.2024.09.021","url":null,"abstract":"<div><div>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<sup>−2</sup>h<sup>−1</sup> and rejection efficiencies of 80, 74, and 99 % for divalent magnesium sulfate (MgSO<sub>4</sub>), 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.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428830","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Chemical Engineering Research & Design Pub Date : 2024-09-18 DOI: 10.1016/j.cherd.2024.09.013
{"title":"Investigation of interaction binary parameters for solubilities of the natural gas components in ionic liquids with EoS for predicting phase behavior","authors":"","doi":"10.1016/j.cherd.2024.09.013","DOIUrl":"10.1016/j.cherd.2024.09.013","url":null,"abstract":"<div><div>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][BF<sub>4</sub>] and [BMIM][NTf<sub>2</sub>] 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][BF<sub>4</sub>] was 0.12 % and 0.02 %, respectively, while for [BMIM][NTf<sub>2</sub>] 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 <span><math><mrow><mfenced><mrow><msub><mrow><mi>k</mi></mrow><mrow><mi>ij</mi></mrow></msub></mrow></mfenced></mrow></math></span> is near zero using PC-SAFT for C<sub>4+</sub>. So, we recommend using PC-SAFT with <span><math><msub><mrow><mi>k</mi></mrow><mrow><mi>ij</mi></mrow></msub></math></span>=0 between ionic liquids and C<sub>5+</sub> or heavier hydrocarbons.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322374","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Chemical Engineering Research & Design Pub Date : 2024-09-18 DOI: 10.1016/j.cherd.2024.09.007
{"title":"A green approach for non-thermal concentration of skim milk by forward osmosis combined with membrane distillation for draw solution regeneration","authors":"","doi":"10.1016/j.cherd.2024.09.007","DOIUrl":"10.1016/j.cherd.2024.09.007","url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142239191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Chemical Engineering Research & Design Pub Date : 2024-09-18 DOI: 10.1016/j.cherd.2024.09.027
{"title":"Enhanced particle mixing performance of liquid-solid reactor under non-periodic chaotic stirring","authors":"","doi":"10.1016/j.cherd.2024.09.027","DOIUrl":"10.1016/j.cherd.2024.09.027","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428630","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Chemical Engineering Research & Design Pub Date : 2024-09-18 DOI: 10.1016/j.cherd.2024.09.023
{"title":"Deep recovery of clean coal from coking middlings: Pre-separation in liquid-solid fluidized bed and subsequent flotation","authors":"","doi":"10.1016/j.cherd.2024.09.023","DOIUrl":"10.1016/j.cherd.2024.09.023","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142315931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Chemical Engineering Research & Design Pub Date : 2024-09-17 DOI: 10.1016/j.cherd.2024.09.024
{"title":"Impact of concentration polarization on the performance of membrane gas separation processes: application to biogas upgrading","authors":"","doi":"10.1016/j.cherd.2024.09.024","DOIUrl":"10.1016/j.cherd.2024.09.024","url":null,"abstract":"<div><p>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 CO<sub>2</sub> and selectivity. Material selectivity is shown to not significantly influence the polarization intensity, and the CO<sub>2</sub> 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.</p></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270674","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Chemical Engineering Research & Design Pub Date : 2024-09-16 DOI: 10.1016/j.cherd.2024.09.020
{"title":"PEBA/CNC-EGME mixed matrix membrane with interconnected networks for enhanced CO2 separation","authors":"","doi":"10.1016/j.cherd.2024.09.020","DOIUrl":"10.1016/j.cherd.2024.09.020","url":null,"abstract":"<div><p>To address the constraint of polyether block amide (PEBA) membrane in separating CO<sub>2</sub> from N<sub>2</sub>, 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 CO<sub>2</sub>/N<sub>2</sub> selectivity of 113 and CO<sub>2</sub> 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 CO<sub>2</sub> 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 CO<sub>2</sub> permeability (111 Barrer), and the P1CNC1EGME membrane demonstrated the highest CO<sub>2</sub>/N<sub>2</sub> selectivity (121.9), which were 30 % and 166 % higher than those of the pure membrane, respectively.</p></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Chemical Engineering Research & Design Pub Date : 2024-09-14 DOI: 10.1016/j.cherd.2024.09.012
{"title":"Process simulation and evaluation of NH3/CO2 separation in melamine tail gas using deep eutectic solvent","authors":"","doi":"10.1016/j.cherd.2024.09.012","DOIUrl":"10.1016/j.cherd.2024.09.012","url":null,"abstract":"<div><p>Melamine tail gas contains large amounts of NH<sub>3</sub> and CO<sub>2</sub>. Its NH<sub>3</sub> 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 NH<sub>4</sub>SCN: 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 NH<sub>3</sub> 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<sup>−1</sup> NH<sub>3</sub>, 79.43 % lower than that of the WS process.</p></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270898","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Chemical Engineering Research & Design Pub Date : 2024-09-14 DOI: 10.1016/j.cherd.2024.09.018
{"title":"Enhancing the emulsification and demulsification efficiency of switchable surfactants through molecular dynamics simulation: The roles of surfactant concentration, salinity, and structure","authors":"","doi":"10.1016/j.cherd.2024.09.018","DOIUrl":"10.1016/j.cherd.2024.09.018","url":null,"abstract":"<div><p>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 CO<sub>2</sub>-switchable acetamidine surfactant N’-dodecyl-N, N-dimethylacetamidine (C<sub>12</sub>DMAA) and C<sub>18</sub> naphthalene sulfonate (C<sub>18</sub>PS), 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/C<sub>18</sub>PS/C<sub>12</sub>DMAA system. This system can be activated through the injection of CO<sub>2</sub> or N<sub>2</sub> 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 CO<sub>2</sub>/N<sub>2</sub>-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.</p></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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