Molecular dynamics simulation and DFT calculations on the oil-water mixture separation by single-walled carbon nanotubes

Zeng, Liang; Zhang, Zhonghui; Zhou, Chunyu; Liao, Mengde; Sun, Cheng

doi:10.1016/j.apsusc.2020.146446

Cited by 15 publications

(5 citation statements)

References 65 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Section: Resultsmentioning

confidence: 99%

“…To accurately evaluate the interfacial adhesion strength between the Fe substrate and pure SO, the surface energy ( E sur ) of Fe/SO and Fe/SO/IL-OH was calculated according to eq for SO/IL-OH (5:2), SO/IL-OH (4:3) and SO/IL-OH (2:5) through MD simulations. ,, where E sur indicates the interaction energy value between the Fe substrate and different carrier liquid molecules, E t is the total energy of the entire interface structure, E p represents the total energy of the carrier liquid molecules, and E Fe is the total energy of the Fe substrate in the interface structure.…”

Section: Resultsmentioning

confidence: 99%

“…The nonbonded interaction in the system was described by the sum of the Lennard–Jones (LJ) 9–6 and Coulombic terms where r ij and σ ij represent the distance and equilibrium distance between pair atoms, respectively; ε ij is the depth of the potential well; and q is the atom charge. The cutoff distance ( r c ) for nonbonded interactions was set to 10 Å. − Moreover, the potential hydrogen bonds formed in this study were O–H···O, O–H···N, and O–H···F. The bond angle between the acceptor atom (H) and the donor atom was defined to be greater than 90°, and the H···O distance was defined to be less than 3.5 Å. , The particle–particle particle–mesh (PPPM) method was used here to calculate the long-range Coulombic interactions via reciprocal space with a precision of 10 –4 .…”

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

Molecular Dynamics Simulations and Experimental Studies of the Microstructure and Mechanical Properties of a Silicone Oil/Functionalized Ionic Liquid-Based Magnetorheological Fluid

Zhao

Tong

et al. 2022

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

Magnetorheological (MR) fluids are smart materials that show enormous potential in vibration control, mechanical engineering, etc. However, the effects of the solid–liquid interface strength and the interaction strength between carrier liquid molecules on the mechanical properties and sedimentation stability of MR fluids have always been unresolved issues. This work presents a new type of MR fluid that has a novel carrier liquid, i.e., silicone oil (SO) mixed with a hydroxyl-functionalized ionic liquid (IL-OH). An all-atomic Fe/SO/IL-OH interface model for studying the relationship between mechanical properties and interface strength and intermolecular interactions is established. On the basis of simulation results and theoretical analyses, the mechanical properties and sedimentation stability of the SO/IL-OH-based MR fluids are thoroughly investigated by experiments. The results show that functional ionic liquids significantly improve the mechanical properties and sedimentation stability of MR fluids. These results are essentially attributed to the stronger solid–liquid interface strength, van der Waals forces, and hydrogen bonds between the silicone oil and the functional ionic liquid. The explicit results not only help elucidate the numerous phenomena involved in the research process for MR fluids at the atomic scale but also provide insightful information on the fabrication of high-performance MR fluids.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Molecular Dynamics Simulations and Experimental Studies of the Microstructure and Mechanical Properties of a Silicone Oil/Functionalized Ionic Liquid-Based Magnetorheological Fluid

Zhao

Tong

et al. 2022

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

show abstract

“…MD and DFT calculations have been extensively used in water purification and treatment systems [ 245 , 246 , 247 , 248 ]. Simulation studies of nanostructured carbon-based thin films have gained increased effort by researchers, offering new possibilities and understandings of the fundamental structural and functional properties of these films.…”

Section: Incorporation Of Nps In Tfncs/mmmsmentioning

confidence: 99%

Advanced Polymeric Nanocomposite Membranes for Water and Wastewater Treatment: A Comprehensive Review

Sahu¹,

Dosi

Kwiatkowski

et al. 2023

Polymers

View full text Add to dashboard Cite

Nanomaterials have been extensively used in polymer nanocomposite membranes due to the inclusion of unique features that enhance water and wastewater treatment performance. Compared to the pristine membranes, the incorporation of nanomodifiers not only improves membrane performance (water permeability, salt rejection, contaminant removal, selectivity), but also the intrinsic properties (hydrophilicity, porosity, antifouling properties, antimicrobial properties, mechanical, thermal, and chemical stability) of these membranes. This review focuses on applications of different types of nanomaterials: zero-dimensional (metal/metal oxide nanoparticles), one-dimensional (carbon nanotubes), two-dimensional (graphene and associated structures), and three-dimensional (zeolites and associated frameworks) nanomaterials combined with polymers towards novel polymeric nanocomposites for water and wastewater treatment applications. This review will show that combinations of nanomaterials and polymers impart enhanced features into the pristine membrane; however, the underlying issues associated with the modification processes and environmental impact of these membranes are less obvious. This review also highlights the utility of computational methods toward understanding the structural and functional properties of the membranes. Here, we highlight the fabrication methods, advantages, challenges, environmental impact, and future scope of these advanced polymeric nanocomposite membrane based systems for water and wastewater treatment applications.

show abstract

“…Along with it made efforts to find out suitable synthesis strategies by encapsulating iron oxides with organic or inorganic coatings or embedding them in a matrix/support. Another purpose was to identify the desirable characteristics of CNTs materials such as high oil removal efficiency as rightly achieved by Kukkar et al (2020) and Zeng et al (2020).…”

Section: Multi-walled Carbon Nanotubes: First-hand Choice Nano-adsorbents For Oil Spill Cleanupmentioning

confidence: 99%

Functionalized multi-walled carbon nanotubes for oil spill cleanup from water

Abdullah

Juzsakova

Hafad

et al. 2021

Clean Techn Environ Policy

View full text Add to dashboard Cite

The growing global economy resulted in an incessant increase in transportation and exploitation of oil. Hence, the oil spillage has been considered a serious threat to aquatic and terrestrial ecosystems. Therefore, water purification has been considered a major challenge around the world. There are numerous classical methods available for oil removal from water, but owing to multiple defects and disadvantages, research efforts have focused to find such adsorbents which can improve oil adsorption capability. Traditional adsorbent material typically applied in oil removal includes activated carbon, organoclays, wool, zeolites, etc. These materials suffer from several drawbacks such as low absorption capacity, non-selective absorption, and complicated reusability, whereas nano-adsorbents offer multiple advantages such as having multiple sorption sites, large surface area, short intra-particle diffusion distance, tuneable pore size, and ease of low-temperature modification. Multi-walled carbon nanotubes (MWCNTs) are extensively used adsorbent materials with a strong affinity for the removal of organic pollutants. The functionalization MWCNTs further increase the sorption capacity of adsorbents manifolds to remove organic materials. These nanocomposites are also compatible with green materials and considered environmentally friendly adsorbents. This review paper aims at providing an insight to understand the properties of the MWCNTs and their potential use to adsorb hydrocarbons from water. Moreover, the synthesis methods of those materials, their modification procedures including the functionalization with metal oxide nanoparticles, and applications are also discussed in detail. Graphic abstract

show abstract

Molecular dynamics simulation and DFT calculations on the oil-water mixture separation by single-walled carbon nanotubes

Cited by 15 publications

References 65 publications

Molecular Dynamics Simulations and Experimental Studies of the Microstructure and Mechanical Properties of a Silicone Oil/Functionalized Ionic Liquid-Based Magnetorheological Fluid

Molecular Dynamics Simulations and Experimental Studies of the Microstructure and Mechanical Properties of a Silicone Oil/Functionalized Ionic Liquid-Based Magnetorheological Fluid

Advanced Polymeric Nanocomposite Membranes for Water and Wastewater Treatment: A Comprehensive Review

Functionalized multi-walled carbon nanotubes for oil spill cleanup from water

Contact Info

Product

Resources

About