Molecular dynamics simulations on the water diffusion in modified silica membrane with TiO2
Tài liệu tham khảo
Hughes, 2012, Simulation of Water Transport Through Functionalized Single-Walled Carbon Nanotubes (SWCNTs), J. Phys. Chem. C., 116, 24943, 10.1021/jp307679h
Ilyas, 2019, PEG functionalized graphene oxide-silver nano-additive for enhanced hydrophilicity, permeability and fouling resistance properties of PVDF-co-HFP membranes, Colloids Surf. A, 579, 10.1016/j.colsurfa.2019.123646
Modi, 2019, Copper sulfide nanoparticles/carboxylated graphene oxide nanosheets blended polyethersulfone hollow fiber membranes: development and characterization for efficient separation of oxybenzone and bisphenol A from water, Polymer (Guildf), 163, 57, 10.1016/j.polymer.2018.12.040
Gao, 2014, Membrane surface modification with TiO2–graphene oxide for enhanced photocatalytic performance, J. Memb. Sci., 455, 349, 10.1016/j.memsci.2014.01.011
Jaleh, 2019, Preparation and Characterization of Polyvinylpyrrolidone/Polysulfone Ultrafiltration Membrane Modified by Graphene Oxide and Titanium Dioxide for Enhancing Hydrophilicity and Antifouling Properties, J. Inorg. Organomet. Polym. Mater., 30, 2213, 10.1007/s10904-019-01367-x
Ahmadi, 2019, Fabrication and characterization of a titanium dioxide (TiO2) nanoparticles reinforced bio-nanocomposite containing Miswak (Salvadora persica L.) extract - the antimicrobial, thermo-physical and barrier properties, Int. J. Nanomed., 14, 3439, 10.2147/IJN.S201626
Ohler, 2009, Molecular Dynamics Simulations on the Interface between Titanium Dioxide and Water Droplets: a New Model for the Contact Angle, J. Phys. Chem. C, 113, 10189, 10.1021/jp811257x
Al Mayyahi, 2018, TiO2 Polyamide Thin Film Nanocomposite Reverses Osmosis Membrane for Water Desalination, Membranes, 8, 1, 10.3390/membranes8030066
Xue, 2018, Binding TiO2 nanoparticles to forward osmosis membranes via MEMO–PMMA–Br monomer chains for enhanced filtration and antifouling performance, RSC Adv., 8, 19024, 10.1039/C8RA03613F
Emadzadeh, 2017, Surface modification of thin film composite membrane by nanoporous titanate nanoparticles for improving combined organic and inorganic antifouling properties, Mater. Sci. Eng. C Mater. Biol. Appl., 75, 463, 10.1016/j.msec.2017.02.079
Rajaeian, 2013, Fabrication and characterization of polyamide thin film nanocomposite (TFN) nanofiltration membrane impregnated with TiO2 nanoparticles, Desalination, 313, 176, 10.1016/j.desal.2012.12.012
Azadi, 2021, Fabrication, optimization and performance of a novel double-skinned Al2O3.TiO2 ceramic nanocomposite membrane for forward osmosis application, Environ. Technol. Innov., 22, 10.1016/j.eti.2021.101423
Lau, 2015, A review on polyamide thin film nanocomposite (TFN) membranes: history, applications, challenges and approaches, Water Res., 80, 306, 10.1016/j.watres.2015.04.037
Upadhyaya, 2017, Nanocomposite Membranes with Magnesium, Titanium, Iron and Silver Nanoparticles, J. Membr. Sci. Res., 3, 187
Lai, 2020, Mesoporous silica thin films incorporated chitosan mixed matrix nanofiltration membranes for textile wastewater treatment, J. Chin. Chem. Soc., 68, 451, 10.1002/jccs.202000495
Baroña, 2013, Interfacial polymerization of polyamide-aluminosilicate SWNT nanocomposite membranes for reverse osmosis, Desalination, 325, 138, 10.1016/j.desal.2013.06.026
Hu, 2012, Polypiperazine-amide nanofiltration membrane containing silica nanoparticles prepared by interfacial polymerization, Desalination, 301, 75, 10.1016/j.desal.2012.06.015
Kebria, 2015, SiO2 modified polyethyleneimine based nanofiltration membranes for dye removal from aqueous and organic solutions, Desalination, 367, 255, 10.1016/j.desal.2015.04.017
Wu, 2013, Optimizing polyamide thin film composite membrane covalently bonded with modified mesoporous silica nanoparticles, J. Memb. Sci., 428, 341, 10.1016/j.memsci.2012.10.053
Da'na, 2017, Adsorption of heavy metals on functionalized-mesoporous silica: a review, Microporous Mesoporous Mater., 247, 145, 10.1016/j.micromeso.2017.03.050
Bukit, 2022, Selfcleaning and antibacterial activities of textiles using nanocomposite oil palm boiler ash (OPBA), TiO2 and chitosan as coating, S. Afr. J. Chem. Eng., 41, 105
Boffa, 2016, Hydrophilicity and surface heterogeneity of TiO2-doped silica materials for membrane applications, Microporous Mesoporous Mater., 221, 81, 10.1016/j.micromeso.2015.09.017
Eddy, 2020, Synthesis of Titanium Dioxide/Silicon Dioxide from Beach Sand as Photocatalyst for Cr and Pb Remediation, Catalysts, 10, 1248, 10.3390/catal10111248
Grieken, 2002, Synthesis of size-controlled silica-supported TiO2 photocatalysts, J. Photochem. Photobiol. A, 148, 315, 10.1016/S1010-6030(02)00058-8
Levine, I., 2021. Physical Chemistry Sixth ed. Amazon.
Song, 2018, A review of graphene-based separation membrane: materials, characteristics, preparation and applications, Desalination, 437, 59, 10.1016/j.desal.2018.02.024
Salestan, 2020, Molecular Dynamics Insights into the Structural and Water Transport Properties of a Forward Osmosis Polyamide Thin-Film Nanocomposite Membrane Modified with Graphene Quantum Dots, Ind. Eng. Chem. Res., 59, 14447, 10.1021/acs.iecr.0c00330
Wei, 2016, Aromatic Polyamide Reverse-Osmosis Membrane: an Atomistic Molecular Dynamics Simulation, J. Phys. Chem. B, 120, 10311, 10.1021/acs.jpcb.6b06560
Durell, 1994, Solvent-Induced Forces between Two Hydrophilic Groups, J. Phys. Chem., 98, 2198, 10.1021/j100059a038
Horn, 2004, Development of an improved four-site water model for biomolecular simulations: tIP4P-Ew, J. Chem. Phys., 120, 9665, 10.1063/1.1683075
Tsimpanogiannis, 2019, Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies, Mol. Simul., 45, 425, 10.1080/08927022.2018.1511903
Krynicki, 1978, Pressure and temperature dependence of self-diffusion in water, Faraday Discuss, 66, 199, 10.1039/dc9786600199
Li, 2023, Investigation of Oil–Water Separation on an F-SiO2/TiO2-Based Superhydrophobic/Superoleophilic Surface: experiment Evaluation and MD Simulation, Langmuir, 39, 1694, 10.1021/acs.langmuir.2c03439
Liu, 2016, Water behavior on the Silico/TiO2 surface study by Liu using the MD method, Sci. Rep., 6, 37761, 10.1038/srep37761
Javadi Azad, 2022, Simulation of forward osmosis and pressure retarded osmosis membrane performance: effect of TiO2 nanoparticles loading on the semi-permeable membrane, Chem, 160
Abascal, 2005, A general- purpose model for the condensed phases of water: TIP4P/2005, J. Chem. Phys., 123, 10.1063/1.2121687
Jorgensen, 1983, Comparison of simple potential functions for simulating liquid water, J. Chem. Phys., 79, 926, 10.1063/1.445869
Allen, 2017, Computer Simulation of Liquids, Molecular dynamics, Seconded
Sun, 1998, The COMPASS force field: parameterization and validation for phosphazenes, Comput. Theor. Polym. Sci., 8, 229, 10.1016/S1089-3156(98)00042-7
Vo, 2019, Local Grand Canonical Monte Carlo Simulation Method for Confined Fluids, J. Chem. Theo. Comput., 15, 6944, 10.1021/acs.jctc.9b00804
Hoover, 1985, Canonical dynamics: equilibrium phase-space distributions, Phys. Rev. A Gen. Phys., 31, 1695, 10.1103/PhysRevA.31.1695
Nosé, 2006, A molecular dynamics method for simulations in the canonical ensemble, Mol. Phys., 52, 255, 10.1080/00268978400101201
Mendonca, 2020, Water diffusion in carbon nanotubes: interplay between confinement, surface deformation, and temperature, J. Chem. Phys., 153, 10.1063/5.0031084
Voutchkov, N., 2017. Introduction to Reverse Osmosis Desalination. www.SunCam.com.
Wang, 2011, Application of molecular dynamics simulations in molecular property prediction II: diffusion coefficient, J. Comput. Chem., 32, 3505, 10.1002/jcc.21939
Hofmann, 2000, Macromolecular theory and simulations. Detailed-atomistic molecular modeling of small molecule diffusion and solution processes in polymeric membrane materials, Wiley Online Library, 293
Thi Thanh Ha, 2018, Microstructural and Dynamical Heterogeneity Characteristics in Al2O3- 2SiO2 Liquid, VNU J. Sci. Math. Phys., 34, 10.25073/2588-1124/vnumap.4231
Michalet, 2010, Mean square displacement analysis of single-particle trajectories with localization error: brownian motion in an isotropic medium, Phys. Rev. E, 82, 10.1103/PhysRevE.82.041914
Frijns, 2021, 497
Brostow, 1977, Radial distribution function peaks and coordination numbers in liquids and in amorphous solids, Chem. Phys. Lett., 49, 285, 10.1016/0009-2614(77)80588-5
Solubility of Synthetic Amorphous Silica (SAS) - Scientific Committee on Consumer Safety. 2019. Scientific Committee on Consumer Safety. https://ec.europa.eu/health/dyna/opinion/index.cfm?form_build_id=form-veppqDpiN2lfjY40dnqqqgsIpD-s71CKC3kaLYDPCic&form_id=health_core_search_form&searchstring=silica&op=Search.
Nikmaram, 2016, A comparative study of the radial distribution of hydrogen on C20, C19Si, and C19B cage fullerenes: a Monte Carlo simulation, J. Struct. Chem., 57, 614, 10.1134/S0022476616030215