In order to realize the resource utilization of mine water, amino functionalized ionic liquid diethylenetriamine imidazole ([DETA][Im]) and modified ZIF-8 were synthesized to prepare porous liquid [DETA][Im]–(mPEG)ZIF-8, which was used to form a solution with mine water to enhance the CO2 absorption capacity of mine water. The metal–organic framework (MOF) materials and porous liquids were characterized by Fourier-transform infrared (FT-IR) spectroscopy, thermogravimetric analysis (TGA), X-ray diffraction (XRD) spectroscopy and Brunner–Emmet–Teller (BET) measurements. The saturated CO2 absorption capacity of the porous liquid reached up to 4.5 mol/kg, and the addition of just 20 % of the porous liquid could increase the CO2 absorption capacity of mine water by 53 times. The reaction between [DETA][Im] in porous liquid and CO2 followed the “zwitterion” mechanism. After forming a porous mixed solution by adding [DETA][Im]–(mPEG)ZIF-8 in mine water, the final absorption product was bicarbonate.
{"title":"Study on enhanced absorption of carbon dioxide by porous liquid in mine water","authors":"Xinrui Zhou, Linkun Ji, Kefeng Liu, Fei Gao, Zhongqi Ren, Zhiyong Zhou","doi":"10.1016/j.ces.2025.121632","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121632","url":null,"abstract":"In order to realize the resource utilization of mine water, amino functionalized ionic liquid diethylenetriamine imidazole ([DETA][Im]) and modified ZIF-8 were synthesized to prepare porous liquid [DETA][Im]–(mPEG)ZIF-8, which was used to form a solution with mine water to enhance the CO<sub>2</sub> absorption capacity of mine water. The metal–organic framework (MOF) materials and porous liquids were characterized by Fourier-transform infrared (FT-IR) spectroscopy, thermogravimetric analysis (TGA), X-ray diffraction (XRD) spectroscopy and Brunner–Emmet–Teller (BET) measurements. The saturated CO<sub>2</sub> absorption capacity of the porous liquid reached up to 4.5 mol/kg, and the addition of just 20 % of the porous liquid could increase the CO<sub>2</sub> absorption capacity of mine water by 53 times. The reaction between [DETA][Im] in porous liquid and CO<sub>2</sub> followed the “zwitterion” mechanism. After forming a porous mixed solution by adding [DETA][Im]–(mPEG)ZIF-8 in mine water, the final absorption product was bicarbonate.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"91 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784771","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Inorganic antibacterial materials, particularly ZnO nanoparticles, exhibit significant potential in combating bacterial infections due to their good biocompatibility, chemical stability and low toxicity. However, the tedious synthesis process and low separation efficiency of photogenerated carriers are two major challenges for ZnO nanoparticles to be widely deployed. In this study, a microchannel reactor was employed for the one-step synthesis of ZnO based nanoparticles in low-temperature (below 85 °C) aqueous-phase. Moreover, by in-situ doping the ZnO structure with 10 mol% cerium (10Ce-ZnO), the higher charge separation efficiency and better broad-spectrum antibacterial properties were observed compared to pure ZnO nanoparticles. Thanks to the scale-up production, 10Ce-ZnO nanoparticles can be put into real life application as ceramic glaze additives (1 wt%) and achieve 99.99 % bactericidal properties against Gram-negative and Gram-positive bacteria. Last but not least, an in-depth analysis of the interaction mechanisms between the material and bacteria was conducted.
{"title":"Low-temperature one-step synthesis of cerium doped ZnO nanoparticles for antibacterial application","authors":"Hao Zhang, Wenwen Zhou, Xiang Yi, Keyu Chen, Zhifeng Ao, Yuan Gao, Peiqin Wang, Zhongting Hu, Wenhong Xu, Zhigang Shen","doi":"10.1016/j.ces.2025.121628","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121628","url":null,"abstract":"Inorganic antibacterial materials, particularly ZnO nanoparticles, exhibit significant potential in combating bacterial infections due to their good biocompatibility, chemical stability and low toxicity. However, the tedious synthesis process and low separation efficiency of photogenerated carriers are two major challenges for ZnO nanoparticles to be widely deployed. In this study, a microchannel reactor was employed for the one-step synthesis of ZnO based nanoparticles in low-temperature (below 85 °C) aqueous-phase. Moreover, by in-situ doping the ZnO structure with 10 mol% cerium (10Ce-ZnO), the higher charge separation efficiency and better broad-spectrum antibacterial properties were observed compared to pure ZnO nanoparticles. Thanks to the scale-up production, 10Ce-ZnO nanoparticles can be put into real life application as ceramic glaze additives (1 wt%) and achieve 99.99 % bactericidal properties against Gram-negative and Gram-positive bacteria. Last but not least, an in-depth analysis of the interaction mechanisms between the material and bacteria was conducted.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"73 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784770","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Preparing N, O-doped microporous carbons requires a multi-step process, which is expensive and time-consuming. The preparation methods presented in this work are easy, solvent-free, and more sustainable, using sugarcane bagasse as a carbon precursor, melamine as a nitrogen source, potassium carbonate as an activator, and carbonization at a low temperature. The prepared carbons (BMK-1) showed the highest CO2 adsorption performance (3.24 mmol/g at 25°C and 4.90 mmol/g at 0°C, 1 bar). An in-depth study was performed to analyze the influence of narrow micropores with different pore ranges and nitrogen–oxygen atoms doping on CO2 adsorption performance. GCMC simulations and weak interaction analyses showed that a pore size of approximately 0.7 nm is suitable for CO2 adsorption. The existence of nitrogen–oxygen groups enhanced the Van der Waal interaction between samples and CO2 molecules. It showed that the pore structure and nitrogen–oxygen group are synergistic factors contributing to CO2 adsorption properties.
{"title":"Solvent-free one-step simple synthesis of N, O-doped microporous carbon using K2CO3 as an activation agent and their application to CO2 capture: Synergistic effect of pore structure and nitrogen–oxygen functional groups","authors":"Ratchadaporn Kueasook, Peixin Wang, Hongyu Chen, Peng He, Zheng Zeng, Xiang Xu, Liqing Li","doi":"10.1016/j.ces.2025.121615","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121615","url":null,"abstract":"Preparing N, O-doped microporous carbons requires a multi-step process, which is expensive and time-consuming. The preparation methods presented in this work are easy, solvent-free, and more sustainable, using sugarcane bagasse as a carbon precursor, melamine as a nitrogen source, potassium carbonate as an activator, and carbonization at a low temperature. The prepared carbons (BMK-1) showed the highest CO<sub>2</sub> adsorption performance (3.24 mmol/g at 25°C and 4.90 mmol/g at 0°C, 1 bar). An in-depth study was performed to analyze the influence of narrow micropores<!-- --> <!-- -->with different pore ranges and nitrogen–oxygen atoms doping on CO<sub>2</sub> adsorption performance. GCMC simulations and weak interaction analyses showed that a pore size of<!-- --> <!-- -->approximately 0.7 nm is suitable for CO<sub>2</sub> adsorption. The existence of nitrogen–oxygen groups enhanced the Van der Waal interaction between samples and CO<sub>2</sub> molecules. It showed that the pore structure and nitrogen–oxygen group are synergistic factors contributing to CO<sub>2</sub> adsorption properties.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"8 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143782869","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-05DOI: 10.1016/j.ces.2025.121621
Qing Hu, Maocong Hu, Zhenhua Yao
Hydrogen peroxide (H2O2) is a widely used oxidant while energy consumption and environmental concerns are challengeable issues faced during its traditional production. The production of H2O2 by electrocatalysis or photocatalysis is considered as economical and environmentally friendly approach while metal-free electrocatalysts and photocatalysts were intensively investigated in recent years. In this paper, we reviewed the progress of the applications of metal-free catalysts in electrocatalysis and photocatalysis for H2O2 production, mainly focusing on catalyst design and preparation, characterization techniques employed, and reaction mechanism proposed. The shortcomings and limitations of metal-free catalysts were further discussed while the possible solutions were provided. The review would help the community to develop efficient, stable, and economical metal-free catalysts for the electrocatalytic and photocatalytic production of H2O2.
{"title":"Metal-free catalysts for hydrogen peroxide production with electrocatalysis and photocatalysis","authors":"Qing Hu, Maocong Hu, Zhenhua Yao","doi":"10.1016/j.ces.2025.121621","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121621","url":null,"abstract":"Hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) is a widely used oxidant while energy consumption and environmental concerns are challengeable issues faced during its traditional production. The production of H<sub>2</sub>O<sub>2</sub> by electrocatalysis or photocatalysis is considered as economical and environmentally friendly approach while metal-free electrocatalysts and photocatalysts were intensively investigated in recent years. In this paper, we reviewed the progress of the applications of metal-free catalysts in electrocatalysis and photocatalysis for H<sub>2</sub>O<sub>2</sub> production, mainly focusing on catalyst design and preparation, characterization techniques employed, and reaction mechanism proposed. The shortcomings and limitations of metal-free catalysts were further discussed while the possible solutions were provided. The review would help the community to develop efficient, stable, and economical metal-free catalysts for the electrocatalytic and photocatalytic production of H<sub>2</sub>O<sub>2</sub>.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"183 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784772","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-05DOI: 10.1016/j.ces.2025.121631
Dongik Yoon, Hyun Jin Park, Yuji Tasaka, Yuichi Murai
The characteristics of sliding bubbles inside turbulent boundary layers on the walls inclined with a range of 5°–80° were experimentally investigated to clarify how the motion of bubbles varies with inclination. Optical visualization provided information on the diameters and velocities of individual bubbles, and the ultrasonic pulsed Doppler method was used to obtain their bottom position and velocity profiles in the liquid-phase flow. The optoacoustic measurements revealed that the interaction between drag and buoyancy affected the variation in bubble shape and motion with changes in inclination. An empirical formula is proposed to predict the ellipticity of bubbles. The drag coefficient is obtained based on a force balance equation, revealing that the drag coefficient depends on the forces acting on bubbles hydrostatically and hydrodynamically. A model equation for the drag coefficient, applicable over broad tilt angles, is suggested using the Weber and Bond numbers of bubbles and the inclination angle.
{"title":"Wall-sliding bubbles in inclined turbulent channel flow","authors":"Dongik Yoon, Hyun Jin Park, Yuji Tasaka, Yuichi Murai","doi":"10.1016/j.ces.2025.121631","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121631","url":null,"abstract":"The characteristics of sliding bubbles inside turbulent boundary layers on the walls inclined with a range of 5°–80° were experimentally investigated to clarify how the motion of bubbles varies with inclination. Optical visualization provided information on the diameters and velocities of individual bubbles, and the ultrasonic pulsed Doppler method was used to obtain their bottom position and velocity profiles in the liquid-phase flow. The optoacoustic measurements revealed that the interaction between drag and buoyancy affected the variation in bubble shape and motion with changes in inclination. An empirical formula is proposed to predict the ellipticity of bubbles. The drag coefficient is obtained based on a force balance equation, revealing that the drag coefficient depends on the forces acting on bubbles hydrostatically and hydrodynamically. A model equation for the drag coefficient, applicable over broad tilt angles, is suggested using the Weber and Bond numbers of bubbles and the inclination angle.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"37 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143782871","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-05DOI: 10.1016/j.ces.2025.121619
Laveet Kumar, Ahmad K. Sleiti, Wahib A. Al-Ammari
Hydrogen transportation through a new pipeline poses significant economic barriers and blending hydrogen into existing natural gas pipelines offers promising alternative. However, hydrogen’s low energy density and potential material compatibility challenges necessitate modifications to existing infrastructure. This study conducts a comprehensive thermo-economic analysis of natural gas and hydrogen mixtures with and without gaseous inhibitors, evaluating the impact on thermophysical properties (Wobbe index, density, viscosity, energy density, higher and lower heating values), compression power, economic feasibility and storage volume requirement. A pipeline transmission model was developed in Aspen HYSYS to assess these properties, considering major and minor infrastructure modifications. The findings suggest that the addition of 5% carbon monoxide and 2% ethylene as gaseous inhibitors in maintaining desired properties, ensuring compatibility with existing infrastructure and operational processes. The findings also indicate that blending 30% hydrogen increases storage volume by 30–55% while reducing higher and lower heating values by 20–25%. However, the addition of 5% carbon monoxide and 2% ethylene improves the pipeline performance and reduces the carbon emissions by 23–26%, supporting the transition to low-carbon energy systems. The results suggest that hydrogen blending is viable under specific infrastructure modifications, providing critical insights for optimizing pipeline repurposing for sustainable hydrogen transportation.
{"title":"Thermo-economic analysis of blending hydrogen into natural gas pipeline with gaseous inhibitors for sustainable hydrogen transportation","authors":"Laveet Kumar, Ahmad K. Sleiti, Wahib A. Al-Ammari","doi":"10.1016/j.ces.2025.121619","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121619","url":null,"abstract":"Hydrogen transportation through a new pipeline poses significant economic barriers and blending hydrogen into existing natural gas pipelines offers promising alternative. However, hydrogen’s low energy density and potential material compatibility challenges necessitate modifications to existing infrastructure. This study conducts a comprehensive thermo-economic analysis of natural gas and hydrogen mixtures with and without gaseous inhibitors, evaluating the impact on thermophysical properties (Wobbe index, density, viscosity, energy density, higher and lower heating values), compression power, economic feasibility and storage volume requirement. A pipeline transmission model was developed in Aspen HYSYS to assess these properties, considering major and minor infrastructure modifications. The findings suggest that the addition of 5% carbon monoxide and 2% ethylene as gaseous inhibitors in maintaining desired properties, ensuring compatibility with existing infrastructure and operational processes. The findings also indicate that blending 30% hydrogen increases storage volume by 30–55% while reducing higher and lower heating values by 20–25%. However, the addition of 5% carbon monoxide and 2% ethylene improves the pipeline performance and reduces the carbon emissions by 23–26%, supporting the transition to low-carbon energy systems. The results suggest that hydrogen blending is viable under specific infrastructure modifications, providing critical insights for optimizing pipeline repurposing for sustainable hydrogen transportation.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"20 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143782872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-05DOI: 10.1016/j.ces.2025.121620
Jianpeng Wu, Xiangjun Meng, Lingjun Ma, Jiangtao Zhu, Yafeng Wang, Lin He, Xingang Li
Disilane synthesis has garnered significant interest due to its potential applications in fields such as materials science and semiconductor technology. Dielectric barrier discharge of silane offers a promising method for the industrial production of disilane. Herein, a newly designed experimental device has been applied to facilitate the direct synthesis of disilane through silane plasma reactions under atmospheric pressure. The effects of operational parameters, including inert gas, gas flow rate, composition, and medium type, on the reaction have been systematically investigated. After optimization, it is found that the number density ratio of disilane to silane could reach 10%. To elucidate the underlying reaction mechanism, a silane plasma discharge model is developed using COMSOL Multiphysics software. The simulation results of gas-phase silane discharge reactions are proved by the experimental tests. These findings would provide insights and fundamental to the development of green, safe, and efficient processes for disilane synthesis via silane discharge.
{"title":"Disilane synthesis by dielectric barrier discharge of gas-phase silane: Experimental test and computational simulation","authors":"Jianpeng Wu, Xiangjun Meng, Lingjun Ma, Jiangtao Zhu, Yafeng Wang, Lin He, Xingang Li","doi":"10.1016/j.ces.2025.121620","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121620","url":null,"abstract":"Disilane synthesis has garnered significant interest due to its potential applications in fields such as materials science and semiconductor technology. Dielectric barrier discharge of silane offers a promising method for the industrial production of disilane. Herein, a newly designed experimental device has been applied to facilitate the direct synthesis of disilane through silane plasma reactions under atmospheric pressure. The effects of operational parameters, including inert gas, gas flow rate, composition, and medium type, on the reaction have been systematically investigated. After optimization, it is found that the number density ratio of disilane to silane could reach 10%. To elucidate the underlying reaction mechanism, a silane plasma discharge model is developed using COMSOL Multiphysics software. The simulation results of gas-phase silane discharge reactions are proved by the experimental tests. These findings would provide insights and fundamental to the development of green, safe, and efficient processes for disilane synthesis via silane discharge.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"6 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-05DOI: 10.1016/j.ces.2025.121627
Changqing Yuan, Xiaorong Meng, Han Shen, HaoHao Wei
To address the shortcomings of VO2(B) when utilized as cathode materials for aqueous zinc ion batteries (AZIB), this study prepared a fluorine and manganese co-doped VO2(B) with a nanorod-like structure, formed from convoluted multilayered nanosheets, was synthesized via a solvothermal method. It was established that F and Mn doping effectively broaden the lattice structure and tunneling space of VO2(B) and induce lattice distortion of VO2(B) through the high electronegativity of F element, leading to the ductile growth of FMVO into a nanorod-like structure made of multilayered ultrathin nanosheets curled. The increased tunneling space and active sites of FMVO, compared to pure VO2(B), significantly enhanced the de-embedding rate of Zn2+ and reduced diffusion resistance. The specific capacity of F0.06M0.02VO is 523.92 mAh/g (0.2 A/g) with 88.64 % capacity retention after 2,000 cycles (5 A/g). This research provides a novel approach to the development of cathode materials for AZIB.
{"title":"High-performance F, Mn co-doped VO2(B) cathode material in the form of multilayered nanosheets curled rods and its aqueous zinc ion battery applications","authors":"Changqing Yuan, Xiaorong Meng, Han Shen, HaoHao Wei","doi":"10.1016/j.ces.2025.121627","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121627","url":null,"abstract":"To address the shortcomings of VO<sub>2</sub>(B) when utilized as cathode materials for aqueous zinc ion batteries (AZIB), this study prepared a fluorine and manganese co-doped VO<sub>2</sub>(B) with a nanorod-like structure, formed from convoluted multilayered nanosheets, was synthesized via a solvothermal method. It was established that F and Mn doping effectively broaden the lattice structure and tunneling space of VO<sub>2</sub>(B) and induce lattice distortion of VO<sub>2</sub>(B) through the high electronegativity of F element, leading to the ductile growth of FMVO into a nanorod-like structure made of multilayered ultrathin nanosheets curled. The increased tunneling space and active sites of FMVO, compared to pure VO<sub>2</sub>(B), significantly enhanced the de-embedding rate of Zn<sup>2+</sup> and reduced diffusion resistance. The specific capacity of F<sub>0.06</sub>M<sub>0.02</sub>VO is 523.92 mAh/g (0.2 A/g) with 88.64 % capacity retention after 2,000 cycles (5 A/g). This research provides a novel approach to the development of cathode materials for AZIB.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"38 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The development of ultra-deep tight reservoirs is paramount to the global energy supply. However, their unique conditions hindering efficient development. This study focuses on ultra-deep tight reservoirs in Shunbei Oilfield, leveraging molecular dynamics simulation to establish a crude oil adhesion model. We delve into the adhesion dynamics, relative concentration, interaction energy, and morphology to understand the distribution of crude oil on rock surfaces. Utilizing different component models, we clarify the adhesion mechanisms and distribution of different oil components on rock surface. Finally, the effects of temperature and pressure on adhesion were investigated. Notably, the adhesion of crude oil components is governed by their composition and polarity strength, with resin and asphaltene being strongly polar, aromatic weakly polar, and saturated non-polar. Surprisingly, saturated adhere fastest to rock surface, whereas asphaltenes adhere slowest due to their strong polar interactions that hinder detachment from crude oil droplet. During adhesion, the electrostatic force (−7115.85 kJ/mol) significantly outweighs the van der Waals force (−1753.72 kJ/mol). For non-polar components, van der Waals interactions prevail, while electrostatic potential dominates for polar components. The robust interaction between polar components and rock surface enhances their stable adhesion, with asphaltene exhibiting the strongest adhesion, followed by resin, aromatic, and saturated. Temperature exerts a notable influence on crude oil adhesion, while pressure’s impact is relatively minor. Rising temperatures boost molecular activity, facilitating initial adhesion but weakening long-term interactions with rock surface, ultimately diminishing the final adhesion state. Despite pressure variations influencing adhesion dynamics, the final adhesion efficiency (85 %-90 %), interaction energy (9000–9500 kJ/mol), relative concentration peaks (around 13), adhesion morphology (1.75–1.85 nm), and mean square displacement (40 nm2) remain largely consistent.
{"title":"Adhesion behavior and influencing factors of crude oil on rock surface in ultra-deep tight reservoir- insights from molecular dynamics","authors":"Shun Liu, Xin Li, Jianbin Liu, Xin Chen, Ying Qiu, Jia Gao, Yanlong He, Yapeng Tian, Jiang Tian","doi":"10.1016/j.ces.2025.121616","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121616","url":null,"abstract":"The development of ultra-deep tight reservoirs is paramount to the global energy supply. However, their unique conditions hindering efficient development. This study focuses on ultra-deep tight reservoirs in Shunbei Oilfield, leveraging molecular dynamics simulation to establish a crude oil adhesion model. We delve into the adhesion dynamics, relative concentration, interaction energy, and morphology to understand the distribution of crude oil on rock surfaces. Utilizing different component models, we clarify the adhesion mechanisms and distribution of different oil components on rock surface. Finally, the effects of temperature and pressure on adhesion were investigated. Notably, the adhesion of crude oil components is governed by their composition and polarity strength, with resin and asphaltene being strongly polar, aromatic weakly polar, and saturated non-polar. Surprisingly, saturated adhere fastest to rock surface, whereas asphaltenes adhere slowest due to their strong polar interactions that hinder detachment from crude oil droplet. During adhesion, the electrostatic force (−7115.85 kJ/mol) significantly outweighs the van der Waals force (−1753.72 kJ/mol). For non-polar components, van der Waals interactions prevail, while electrostatic potential dominates for polar components. The robust interaction between polar components and rock surface enhances their stable adhesion, with asphaltene exhibiting the strongest adhesion, followed by resin, aromatic, and saturated. Temperature exerts a notable influence on crude oil adhesion, while pressure’s impact is relatively minor. Rising temperatures boost molecular activity, facilitating initial adhesion but weakening long-term interactions with rock surface, ultimately diminishing the final adhesion state. Despite pressure variations influencing adhesion dynamics, the final adhesion efficiency (85 %-90 %), interaction energy (9000–9500 kJ/mol), relative concentration peaks (around 13), adhesion morphology (1.75–1.85 nm), and mean square displacement (40 nm<sup>2</sup>) remain largely consistent.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"34 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143782870","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-05DOI: 10.1016/j.ces.2025.121617
Dongtao Tang, Lingyun Fei, Shuai Wang, Hong Zhong, Xin Ma, Zhanfang Cao
The mineral processing industry has faced challenges in separating fluorite/calcite using flotation because of the similarity of surface properties and the presence of surface transformations. In this paper, a novel dicarboxylic acid-based amino acid surfactant, 2-decanoylamino-pentanedioic acid (DPA), was used for the flotation separation of fluorite from calcite. The DPA adsorption behaviors on fluorite/calcite surfaces showed significant differences: the chemical reaction between the carboxyl group’s O atoms and Ca sites on the fluorite surface caused a significant DPA adsorption; in contrast, DPA formed a DPA-Ca precipitates with Ca2+ in the slurry in advance and then achieved weaker adsorption by interacting with O sites on calcite surface. In addition, thanks to its “double-headed” structure, there are more adsorption configurations of DPA on the mineral surface, providing different levels of hydrophobicity to further magnify fluorite/calcite floatability with different floatability. Consequently, DPA showed excellent collecting ability and selectivity for fluorite, and the recovery and grade of CaF2 in the froth product of artificially mixed mineral flotation reached 85.85 % and 59.13 %, respectively, in a neutral pH and without adding frothers and inhibitors. Our study elucidates the adsorption mechanism of DPA on fluorite/calcite surfaces, which offers an innovative perspective on fluorite collector design and development, contributing to the effective and environmentally friendly exploitation of mineral resources.
{"title":"The selective adsorption mechanism of an amino acid surfactant in the flotation separation of fluorite from calcite","authors":"Dongtao Tang, Lingyun Fei, Shuai Wang, Hong Zhong, Xin Ma, Zhanfang Cao","doi":"10.1016/j.ces.2025.121617","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121617","url":null,"abstract":"The mineral processing industry has faced challenges in separating fluorite/calcite using flotation because of the similarity of surface properties and the presence of surface transformations. In this paper, a novel dicarboxylic acid-based amino acid surfactant, 2-decanoylamino-pentanedioic acid (DPA), was used for the flotation separation of fluorite from calcite. The DPA adsorption behaviors on fluorite/calcite surfaces showed significant differences: the chemical reaction between the carboxyl group’s O atoms and Ca sites on the fluorite surface caused a significant DPA adsorption; in contrast, DPA formed a DPA-Ca precipitates with Ca<sup>2+</sup> in the slurry in advance and then achieved weaker adsorption by interacting with O sites on calcite surface. In addition, thanks to its “double-headed” structure, there are more adsorption configurations of DPA on the mineral surface, providing different levels of hydrophobicity to further magnify fluorite/calcite floatability with different floatability. Consequently, DPA showed excellent collecting ability and selectivity for fluorite, and the recovery and grade of CaF<sub>2</sub> in the froth product of artificially mixed mineral flotation reached 85.85 % and 59.13 %, respectively, in a neutral pH and without adding frothers and inhibitors. Our study elucidates the adsorption mechanism of DPA on fluorite/calcite surfaces, which offers an innovative perspective on fluorite collector design and development, contributing to the effective and environmentally friendly exploitation of mineral resources.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"23 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143782873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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