Investigation of the Capability of Carbon Nanotube Membranes in Separating the Heavy Metal Ions from Aqueous Solutions by Molecular Dynamics Simulation

Talati, S.; Mohebbi, Ali; Dorrani, H.

doi:10.1134/s1810232819010107

Cited by 7 publications

(6 citation statements)

References 19 publications

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“…20,21 Liu et al 22 explored the effect of the hydration layer on the surface of zwitterionic membrane and the dynamic antifouling mechanism of the membrane for sodium alginate by molecular dynamics simulations. Talati et al 23 investigated the separation performance of carbon nanotube membranes for different heavy metal ions (Zn 2+ , Ni 2+ , Cd 2+ ) in aqueous solutions using molecular dynamics simulations. However, simulations about the interfacial behavior of liquids on membrane surfaces 24,25 still need to be further investigated.…”

Section: Introductionmentioning

confidence: 99%

Analysis of zwitterionic membrane fouling mechanism caused by HPAM in the presence of electrolytes

et al. 2021

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Section: Introductionmentioning

confidence: 99%

Analysis of zwitterionic membrane fouling mechanism caused by HPAM in the presence of electrolytes

et al. 2021

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“…The protentional energy of the intermolecular interaction also can be described by the following equation [171,172]:…”

Section: Molecular Dynamics Based Modelsmentioning

confidence: 99%

“…For the MD methods realization of the many software packages, algorithms, and codes. In particular, for the RO simulations the following software was used: Visual Molecular Dynamics (VMD) [171][172][174][175][176][177][178], Nanoscale Molecular Dynamics (NAMD) [171-172, 174-175, 179-180], Groningen Molecular Simulation package (GROMACS) [176][177][178][181][182][183], Chemistry at Harvard Molecular Mechanics (CHARMM) [172,[175][176]184], Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) [185][186][187], Materials Studio [181,[188][189][190][191], especially Amorphous Cell package of Material Studio software [192][193], Assisted Model Building and Energy Refinement (AMBER) [180,[192][193][194][195], Optimized Potential for Liquid Simulations (OPLS-AA) [181][182], Condensed-phased-optimized Molecular Potential for Atomistic Simulation Studies (COMPASS) [188,190], DL_POLY [194][195]. The data about such software developers and more detailed pieces of information about its application are represented in the review work [11].…”

Section: Molecular Dynamics Based Modelsmentioning

confidence: 99%

“…At the same time, a significant number of publications were dedicated to the use of membrane manufacturing such novel materials as graphene [9,182,187,196] and graphene oxide [178,197]. Also, the considered method was used for the analysis of the performance of the membrane made using the carbon [172,176,196,198] and aluminosilicate [185], nanoporous carbon [199], boron nitride [171,200], fullerite [188], and MoSe2 [177]. It should be noticed that in work [188] it was claimed that the fullerite membranes have the higher flux than the graphene and conventional membranes, and in work [177], it was declared that the flux of the productivity of the proposed membranes is who orders of magnitude higher than the commercially available membrane one.…”

Section: Molecular Dynamics Based Modelsmentioning

confidence: 99%

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Simulation of Reverse Osmosis Process: Novel Approaches and Development Trends

Huliienko

Korniyenko

Muzyka

et al. 2022

JES

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Reverse osmosis is an essential technological separation process that has a large number of practical applications. The mathematical simulation is significant for designing and determining the most effective modes of membrane equipment operation and for a deep understanding of the processes in membrane units. This paper is an attempt at systematization and generalizing the results of the investigations dedicated to reverse osmosis simulation, which was published from 2011 to 2020. The main approaches to simulation were analyzed, and the scope of use of each of them was delineated. It was defined that computational fluid dynamics was the most used technique for reverse osmosis simulation; the intensive increase in using of molecular dynamics methods was pointed out. Since these two approaches provide the deepest insight into processes, it is likely that they will further be widely used for reverse osmosis simulations. At the same time, for the simulation of the membrane plant, it is reasonable to use the models that required the simplest solutions methods. The solution-diffusion model appears to be the most effective and flexible for these purposes. Therefore, this model was widely used in considering the period. The practical problems solved using each of the considered approaches were reviewed. Moreover, the software used for the solution of the mathematical models was regarded.

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“…To further elucidate the influence of morphology on membrane's performance, some research studies introduced corresponding theoretical simulations based on experimental results from a microscopic perspective. Talati et al 21 explored the separation ability of carbon nanotube membranes for heavy metal ions (Zn 2+ , Ni 2+ , and Cd 2+ ) by molecular dynamics (MD) simulations. Liu et al 22 confirmed the effect of the cationic layer on the zwitterionic membrane surface for the membrane's antifouling ability in brine solution using MD simulations and experiments.…”

Section: Introductionmentioning

confidence: 99%

Antibiotic Zwitterionic Nanogel Membrane: from Molecular Dynamics Simulation to Structure Manipulation

Jiang

Wei

Liu

et al. 2021

ACS Appl. Mater. Interfaces

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Membrane separation has been considered as one of the most revolutionary technologies for the removal of oils, dyes, or other pollutants from wastewater. However, most membranes still face great challenges in water permeability, antifouling property, and even antibiotic ability. Possessing a pathogen-repellent surface is of great significance as it can enable membranes to minimize the presence of active viral pathogens. Herein, we demonstrate a distinct design with a molecular dynamics simulation-guided experiment for the surface domination of antibiotic zwitterionic nanogel membranes. The zwitterionic nanoparticle gel (ZNG)/Cu2+/glutaraldehyde (GA) synergy system is first simulated by introducing a ZNG into a preset CuCl2 brine solution and into a GA ethanol solution, in which the nanogel is observed to initially swell and subsequently shrink with the increase of GA concentration, leading to the membrane surface structure transition. Then, the corresponding experiments are performed under strict conditions, and the results suggest the surface structure transition from nanoparticles to network nanoflowers, which are consistent with the simulated results. The obtained network structure membrane with superhydrophilic and underwater superoleophobic abilities can significantly enhance the water permeability as high as almost 40% with its original rejection rate in comparison with unoptimizable ZNG-PVDF (polyvinylidene difluoride) membranes. Moreover, the obtained membrane achieves additional excellent antibiofouling capacity with the antibiotic efficiency exceeding 99.3%, manifesting remarkable potential for disinfection applications. By comparison, the conventional antibiotic methods generally improve the membrane’s antibiotic property solely but can hardly improve the other properties of the membrane. That is to say, our simulation combined with the experimental strategy significantly improved the zwitterionic membrane property in this work, which provides a new perspective on the design of high-performance functional materials.

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Investigation of the Capability of Carbon Nanotube Membranes in Separating the Heavy Metal Ions from Aqueous Solutions by Molecular Dynamics Simulation

Cited by 7 publications

References 19 publications

Analysis of zwitterionic membrane fouling mechanism caused by HPAM in the presence of electrolytes

Analysis of zwitterionic membrane fouling mechanism caused by HPAM in the presence of electrolytes

Simulation of Reverse Osmosis Process: Novel Approaches and Development Trends

Antibiotic Zwitterionic Nanogel Membrane: from Molecular Dynamics Simulation to Structure Manipulation

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