Article
Energy & Fuels
Peng Lian, Han Jia, Xin Wei, Yugui Han, Qiuxia Wang, Jiajun Dai, Daofan Wang, Shaoyan Wang, Zihao Tian, Hui Yan
Summary: The molecular interactions between various components in crude oil and the zwitterionic surfactant DDPS were investigated using MD simulation and quantum chemistry calculations. DDPS molecules can form an organized adsorption layer at the crude oil surface, leading to the movement of components in both the hydrophobic interior and interfacial layer of crude oil droplets. Complex interactions (hydrophobic, electrostatic, and cationic) between DDPS molecules and components are responsible for the final distribution and configuration in the crude oil/water/DDPS system.
Article
Chemistry, Physical
Yingbiao Xu, Jinyong Song, Tingyi Wang, Mingming Xu, Lingyu Zhang, Haidong Jia, Jianan Wang, Lin Song, Han Jia, Peng Lian
Summary: The effects of carboxylate group positions in terephthalic acid and phthalic acid on the self-assembly behaviors of cationic surfactant dodecyl trimethyl ammonium bromide have been investigated. The results reveal that phthalic acid improves the interfacial activity of the surfactant more effectively than terephthalic acid, and high interfacial adsorption is observed in the phthalic acid system. Molecular dynamics simulations and calculations demonstrate that the distribution of carboxylate groups enhances the electrostatic potential and leads to more stable self-assembly configurations.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Yawen Yuan, Shasha Liu, Shideng Yuan
Summary: In this study, quantum chemical calculations and molecular dynamics simulations were used to investigate the aggregation structure of asphaltene and its influence on the viscosity of heavy oil. The research suggests that asphaltene molecules can bind together through pi-pi interactions. Increasing the asphaltene content in heavy oil leads to an increase in viscosity. Additionally, reducing the concentration of asphaltenes in emulsified heavy oil droplets increases their susceptibility to mechanical destruction, indicating a negative impact on demulsification and viscosity reduction. These findings are important for the development of efficient strategies for viscosity control and enhanced production of heavy oil resources.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Mei Deng, Xuejuan Cao, Zhihao Li, Xiaoyu Li, Xiaoyu Yang, Boming Tang
Summary: This study investigated the effects of sludge bio-oil on asphalt performance and the interaction between components. Sludge bio-oil was added to matrix asphalt to prepare bio-asphalt, and various tests and analyses were conducted. The results showed that sludge bio-oil can soften hard asphalt and improve low-temperature thermal cracking resistance. Molecular dynamics simulation and analysis revealed the interaction between the bio-oil and asphalt molecules, which influenced the rheological properties and compatibility of the components.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Hao Ma, Shuqian Xia, Ning Li, Tongyu Wang, Wangang Zheng, Tiantian Yu, Qinglin Shu, You Han
Summary: This study synthesized two types of polymers and compounded them with surfactant to reduce the viscosity of heavy crude oil. The results showed that the surfactant-polymer composite system had advantages in emulsifying stability, with a water segregation rate of 60.6% and a viscosity reduction rate of more than 92.1% after optimization. The electrostatic interaction played a major role in the emulsion systems, and the presence of divalent cations affected the conformation of the water-soluble polymer. The variations in interaction energy in salt solutions led to experimental and simulated differences, ultimately determining the emulsifying properties of heavy crude oil. This research provides insights into the interactions and influences of complex mixtures in oil-water systems and facilitates the design and application of innovative chemical additives in heavy crude oil extraction and transportation.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Xianwu Jing, Lang Zhou, Shengtao Li, Yuan Xu, Qiang Liu, Ziyi Fu
Summary: We used molecular dynamics to simulate the behavior of KPFOS in water/gas system. The results show that PFOS- can migrate to the water/gas interface and form a layered structure, with hydrophobic tail chains facing the gas phase and hydrophilic sulfonic acid groups in the water phase. Some PFOS- molecules form spherical micelles. Both PFOS- and K+ are mainly distributed at the water/gas interface, with a small amount in the bulk solution. K+ has a high probability of appearing near oxygen atoms in PFOS- due to electrostatic attraction. Oxygen atoms in PFOS- can form multiple hydrogen bonds with water molecules, while K+ has weak van der Waals interaction with water molecules.
Article
Chemistry, Physical
Wenning Zhou, Long Jiang, Xunliang Liu, Yang Hu, Yuying Yan
Summary: The study found that mixed surfactants exhibit superior performance by attracting and reducing repulsion between molecules to improve interfacial properties. Controlling the number of ethylene oxide groups can prevent surfactant aggregation and enhance interfacial performance. The positive charge of DTAC molecules shows strong repulsion to salt ions, increasing the overall salt resistance of mixed surfactants.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Chemistry, Physical
Zhijie Shang, Pan Xu, Zhengrun Chen, Wanxiang Zhang, Guoxuan Li
Summary: This study proposes the efficient extraction of S-heterocyclic aromatics from fuel oil using π-electron donor-based deep eutectic solvents (DESs) containing oxalic acid. The distribution coefficient and separation factor of different compounds in DESs were predicted, and the optimal DESs were selected. The selectivity and extraction capacity of these DESs were measured and compared.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Chemical
Ning Li, Yunhui Pang, Zhiqian Sun, Zhenbo Wang, Xiaoyu Sun, Tian Tang, Bin Li, Wangqing Li, Hongbo Zeng
Summary: This study investigates the influence of electric fields on the coalescence process between water droplets and oil-water interface. It is found that applying electric fields can alter the arrangement of water molecules and weaken the interaction force between them. The coalescence process is classified into five temporal regimes, and the critical field strength required to prevent complete coalescence increases linearly with droplet size.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Chemistry, Physical
Ping Guo, Ru Zhou, Zhengkun Tian, Fu Chen, Zhouhua Wang
Summary: This study investigated the effect of oil-soluble surfactants on the spreading behavior of oil droplets over water through experiments and simulations, revealing the high-efficiency mechanism behind it.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Lihong Jia, Jingxiang Yang, Pingping Cui, Degui Wu, Shaopo Wang, Baohong Hou, Ling Zhou, Qiuxiang Yin
Summary: Thermodynamic analysis and molecular simulation were used to investigate the solubility behavior of prednisolone (PDL) form II in eleven solvents, revealing an endothermic and entropy-driven dissolution process influenced by solvent properties and interactions.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Energy & Fuels
Xin Wei, Han Jia, Hui Yan, Xiaolong Wen, Ziwei Wei, Bowen Wang, Xu Li, Zhe Wang, Pan Huang, Dexin Liu
Summary: This study investigates the interfacial interaction between graphene oxide (GO) nanosheets and asphaltene molecules in crude oil using molecular dynamics simulation. The results show that the surface charge density of GO nanosheets has a significant impact on the stability of oil-in-water emulsion.
Article
Food Science & Technology
Jiaqi Li, Yifei Li, Jinfeng Zhong, Yonghua Wang, Xiong Liu, Xiaoli Qin
Summary: The study found that the CNCs-OSAS complex could stabilize oil-in-water emulsions, with higher viscosity and smaller diameter, delaying creaming of the emulsions. This provides a new perspective on the application of CNCs and OSAS in green emulsions.
LWT-FOOD SCIENCE AND TECHNOLOGY
(2021)
Review
Chemistry, Physical
Mohammadali Ahmadi, Ehsan Aliabadian, Benjieming Liu, Xuantong Lei, Pooneh Khalilpoorkordi, Qingfeng Hou, Yuanyuan Wang, Zhangxin Chen
Summary: A comprehensive understanding of interfacial behavior in water/oil/surfactant systems is crucial for evaluating the performance of emulsions in various industries. This review summarizes the fundamentals and progress of dissipative particle dynamics (DPD) simulation in studying colloidal and interface systems, particularly surfactant/water/oil mixtures.
ADVANCES IN COLLOID AND INTERFACE SCIENCE
(2022)
Article
Thermodynamics
Mohammadali Ahmadi, Zhangxin Chen
Summary: This paper investigates the unclear mechanisms contributing to bitumen recovery under a steam-anionic surfactant co-injection process through molecular dynamics simulation. The simulation results reveal that sulfur on resin molecules can negatively affect the oil detachment process from a quartz surface. Increasing the pumping force can improve the oil detachment process when the resin contains sulfur.
Article
Energy & Fuels
Han Jia, Peng Lian, Yipu Liang, Yanguang Zhu, Pan Huang, Hongyan Wu, Xu Leng, Hongtao Zhou
Article
Chemistry, Physical
Kaihe Lv, Pan Huang, Yipu Liang, Peng Lian, Hui Yan, Han Jia
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2018)
Article
Chemistry, Physical
Hongtao Zhou, Yipu Liang, Pan Huang, Tuo Liang, Hongyan Wu, Peng Lian, Xu Leng, Cunqi Jia, Yanguang Zhu, Han Jia
JOURNAL OF MOLECULAR LIQUIDS
(2018)
Article
Chemistry, Physical
Han Jia, Xu Leng, Daqian Zhang, Peng Lian, Yipu Liang, Hongyan Wu, Pan Huang, Jingping Liu, Hongtao Zhou
JOURNAL OF MOLECULAR LIQUIDS
(2018)
Article
Chemistry, Physical
Jingping Liu, Pan Huang, Qing Feng, Peng Lian, Yipu Liang, Wenjian Huang, Hui Yan, Han Jia
JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY
(2019)
Article
Chemistry, Applied
Jian Zou, Yigang Liu, Qiuxia Wang, Hao Liu, Han Jia, Peng Lian
JOURNAL OF SURFACTANTS AND DETERGENTS
(2020)
Article
Chemistry, Physical
Han Jia, Peng Lian, Yipu Liang, Yugui Han, Qiuxia Wang, Shaoyan Wang, Daofan Wang, Xu Leng, Wei Pan, Kaihe Lv
JOURNAL OF MOLECULAR LIQUIDS
(2019)
Article
Energy & Fuels
Han Jia, Peng Lian, Xu Leng, Yugui Han, Qiuxia Wang, Kaile Jia, Xinpeng Niu, Muzhi Guo, Hui Yan, Kaihe Lv
Article
Chemistry, Multidisciplinary
Han Jia, Peng Lian, Hui Yan, Yugui Han, Qiuxia Wang, Jiajun Dai, Shaoyan Wang, Zihao Tian, Daofan Wang
Article
Energy & Fuels
Peng Lian, Han Jia, Xin Wei, Yugui Han, Qiuxia Wang, Jiajun Dai, Daofan Wang, Shaoyan Wang, Zihao Tian, Hui Yan
Summary: The molecular interactions between various components in crude oil and the zwitterionic surfactant DDPS were investigated using MD simulation and quantum chemistry calculations. DDPS molecules can form an organized adsorption layer at the crude oil surface, leading to the movement of components in both the hydrophobic interior and interfacial layer of crude oil droplets. Complex interactions (hydrophobic, electrostatic, and cationic) between DDPS molecules and components are responsible for the final distribution and configuration in the crude oil/water/DDPS system.
Article
Chemistry, Physical
Yingbiao Xu, Jinyong Song, Tingyi Wang, Mingming Xu, Lingyu Zhang, Haidong Jia, Jianan Wang, Lin Song, Han Jia, Peng Lian
Summary: The effects of carboxylate group positions in terephthalic acid and phthalic acid on the self-assembly behaviors of cationic surfactant dodecyl trimethyl ammonium bromide have been investigated. The results reveal that phthalic acid improves the interfacial activity of the surfactant more effectively than terephthalic acid, and high interfacial adsorption is observed in the phthalic acid system. Molecular dynamics simulations and calculations demonstrate that the distribution of carboxylate groups enhances the electrostatic potential and leads to more stable self-assembly configurations.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Peng Lian, Han Jia, Hui Yan, Jie Yuan, Hongtao Tang, Zhe Li, Fangning Fan, Xuwen Qin, Kaihe Lv, Dexin Liu
Summary: In this study, the behavior of a mixed micelle of typical anionic and nonionic surfactants in the water phase was investigated using molecular dynamics simulation. The nonionic surfactant was found to significantly reduce the hydrophilicity of the mixed micelle, thereby promoting its tendency for interfacial adsorption.
Article
Chemistry, Physical
Han Jia, Xu Leng, Peng Lian, Yugui Han, Qiuxia Wang, Shaoyan Wang, Tunan Sun, Yipu Liang, Pan Huang, Kaihe Lv
Article
Chemistry, Physical
Han Jia, Xu Leng, Mei Hu, Yilei Song, Hongyan Wu, Peng Lian, Yipu Liang, Yanguang Zhu, Jingping Liu, Hongtao Zhou
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2017)
Article
Energy & Fuels
Yingna Du, Chen Huang, Wei Jiang, Qiangwei Yan, Yongfei Li, Gang Chen
Summary: In this study, anionic surfactants modified hydrotalcite was used as a flow improver for crude oil under low-temperature conditions. The modified hydrotalcite showed a significant viscosity reduction effect on crude oil. The mechanism of the modified hydrotalcite on viscosity and pour point of crude oil was explored through characterization and analysis of the modified hydrotalcite and oil samples.
Article
Energy & Fuels
Mohammad Saeid Rostami, Mohammad Mehdi Khodaei
Summary: In this study, a hybrid structure, MIL-53(Al)@MWCNT, was synthesized by combining MIL-53(Al) particles and -COOH functionalized multi-walled carbon nanotube (MWCNT). The hybrid structure was then embedded in a polyethersulfone (PES) polymer matrix to prepare a mixed matrix membrane (MMM) for CO2/CH4 and CO2/N2 separation. The addition of MWCNTs prevented MIL-53(Al) aggregation, improved membrane mechanical properties, and enhanced gas separation efficiency.
Article
Energy & Fuels
Yunlong Li, Desheng Huang, Xiaomeng Dong, Daoyong Yang
Summary: This study develops theoretical and experimental techniques to determine the phase behavior and physical properties of DME/flue gas/water/heavy oil systems. Eight constant composition expansion (CCE) tests are conducted to obtain new experimental data. A thermodynamic model is used to accurately predict saturation pressure and swelling factors, as well as the phase boundaries of N2/heavy oil systems and DME/CO2/heavy oil systems, with high accuracy.
Article
Energy & Fuels
Morteza Afkhamipour, Ebad Seifi, Arash Esmaeili, Mohammad Shamsi, Tohid N. Borhani
Summary: Non-conventional amines are being researched worldwide to overcome the limitations of traditional amines like MEA and MDEA. Adequate process and thermodynamic models are crucial for understanding the applicability and performance of these amines in CO2 absorption, but studies on process modeling for these amines are limited. This study used rate-based modeling and Deshmukh-Mather method to model CO2 absorption by DETA solution in a packed column, validated the model with experimental data, and conducted a sensitivity analysis of mass transfer correlations. The study also compared the CO2 absorption efficiency of DETA solution with an ionic solvent [bmim]-[PF6] and highlighted the importance of finding optimum operational parameters for maximum absorption efficiency.
Article
Energy & Fuels
Arastoo Abdi, Mohamad Awarke, M. Reza Malayeri, Masoud Riazi
Summary: The utilization of smart water in EOR operations has gained attention, but more research is needed to understand the complex mechanisms involved. This study investigated the interfacial tension between smart water and crude oil, considering factors such as salt, pH, asphaltene type, and aged smart water. The results revealed that the hydration of ions in smart water plays a key role in its efficacy, with acidic and basic asphaltene acting as intrinsic surfactants. The pH also influenced the interfacial tension, and the aged smart water's interaction with crude oil depended on asphaltene type, salt, and salinity.
Article
Energy & Fuels
Dongao Zhu, Kun Zhu, Lixian Xu, Haiyan Huang, Jing He, Wenshuai Zhu, Huaming Li, Wei Jiang
Summary: In this study, cobalt-based metal-organic frameworks (Co-based MOFs) were used as supports and co-catalysts to confine the NHPI catalyst, solving the leaching issue. The NHPI@Co-MOF with carboxyl groups exhibited stronger acidity and facilitated the generation of active oxygen radicals O2•, resulting in enhanced catalytic activity. This research provides valuable insights into the selection of suitable organic linkers and broadens the research horizon of MOF hybrids in efficient oxidative desulfurization (ODS) applications.
Article
Energy & Fuels
Edwin G. Hoyos, Gloria Amo-Duodu, U. Gulsum Kiral, Laura Vargas-Estrada, Raquel Lebrero, Rail Munoz
Summary: This study investigated the impact of carbon-coated zero-valent nanoparticle concentration on photosynthetic biogas upgrading. The addition of nanoparticles significantly increased microalgae productivity and enhanced nitrogen and phosphorus assimilation. The presence of nanoparticles also improved the quality of biomethane produced.
Article
Energy & Fuels
Yao Xiao, Asma Leghari, Linfeng Liu, Fangchao Yu, Ming Gao, Lu Ding, Yu Yang, Xueli Chen, Xiaoyu Yan, Fuchen Wang
Summary: Iron is added as a flocculant in wastewater treatment and the hydrothermal carbonization (HTC) of sludge produces wastewater containing Fe. This study investigates the effect of aqueous phase (AP) recycling on hydrochar properties, iron evolution and environmental assessment during HTC of sludge. The results show that AP recycling process improves the dewatering performance of hydrochar and facilitates the recovery of Fe from the liquid phase.
Article
Energy & Fuels
He Liang, Tao Wang, Zhenmin Luo, Jianliang Yu, Weizhai Yi, Fangming Cheng, Jingyu Zhao, Xingqing Yan, Jun Deng, Jihao Shi
Summary: This study investigated the influence of inhibitors (carbon dioxide, nitrogen, and heptafluoropropane) on the lower flammability limit of hydrogen and determined the critical inhibitory concentration needed for complete suppression. The impact of inhibitors on explosive characteristics was evaluated, and the inhibitory mechanism was analyzed with chemical kinetics. The results showed that with the increase of inhibitor quantity, the lower flammability limit of hydrogen also increased. The research findings can contribute to the safe utilization of hydrogen energy.
Article
Energy & Fuels
Zonghui Liu, Zhongze Zhang, Yali Zhou, Ziling Wang, Mingyang Du, Zhe Wen, Bing Yan, Qingxiang Ma, Na Liu, Bing Xue
Summary: In this study, high-performance solid catalysts based on phosphotungstic acid (HPW) supported on Zr-SBA-15 were synthesized and evaluated for the one-pot conversion of furfural (FUR) to γ-valerolactone (GVL). The catalysts were characterized using various techniques, and the ratio of HPW and Zr was found to significantly affect the selectivity of GVL. The HPW/Zr-SBA-15 (2-4-15) catalyst exhibited the highest GVL yield (83%) under optimized reaction conditions, and it was determined that a balance between Bronsted acid sites (BAS) and Lewis acid sites (LAS) was crucial for achieving higher catalytic performance. The reaction parameters and catalyst stability were also investigated.
Article
Energy & Fuels
Michael Stoehr, Stephan Ruoff, Bastian Rauch, Wolfgang Meier, Patrick Le Clercq
Summary: As part of the global energy transition, an experimental study was conducted to understand the effects of different fuel properties on droplet vaporization for various conventional and alternative fuels. The study utilized a flow channel to measure the evolution of droplet diameters over time and distance. The results revealed the temperature-dependent effects of physical properties, such as boiling point, liquid density, and enthalpy of vaporization, and showed the complex interactions of preferential vaporization and temperature-dependent influences of physical properties for multi-component fuels.
Article
Energy & Fuels
Yuan Zhuang, Ruikang Wu, Xinyan Wang, Rui Zhai, Changyong Gao
Summary: Through experimental validation and optimization of the chemical kinetic model, it was found that methanol can accelerate the oxidation reaction of ammonia, and methanol can be rapidly oxidized at high concentration. HO2 was found to generate a significant amount of OH radicals, facilitating the oxidation of methanol and ammonia. Rating: 7.5/10.
Article
Energy & Fuels
Radwan M. EL-Zohairy, Ahmed S. Attia, A. S. Huzayyin, Ahmed I. EL-Seesy
Summary: This paper presents a lab-scale experimental study on the impact of diethyl ether (DEE) as an additive to waste cooking oil biodiesel with Jet A-1 on combustion and emission features of a swirl-stabilized premixed flame. The addition of DEE to biodiesel significantly affects the flame temperature distribution and emissions. The W20D20 blend of DEE, biodiesel, and Jet A-1 shows similar flame temperature distribution to Jet A-1 and significantly reduces UHC, CO, and NOx emissions compared to Jet A-1.
Article
Energy & Fuels
Jiang Bian, Ziyuan Zhao, Yang Liu, Ran Cheng, Xuerui Zang, Xuewen Cao
Summary: This study presents a novel method for ammonia separation using supersonic flow and develops a mathematical model to investigate the condensation phenomenon. The results demonstrate that the L-P nucleation model accurately characterizes the nucleation process of ammonia at low temperatures. Numerical simulations also show that increasing pressure and concentration can enhance ammonia condensation efficiency.
Article
Energy & Fuels
Shiyuan Pan, Xiaodan Shi, Beibei Dong, Jan Skvaril, Haoran Zhang, Yongtu Liang, Hailong Li
Summary: Integrating CO2 capture with biomass-fired combined heat and power (bio-CHP) plants is a promising method for achieving negative emissions. This study develops a reliable data-driven model based on the Transformer architecture to predict the flowrate and CO2 concentration of flue gas in real time. The model validation shows high prediction accuracy, and the potential impact of meteorological parameters on model accuracy is assessed. The results demonstrate that the Transformer model outperforms other models and using near-infrared spectral data as input features improves the prediction accuracy.