Hostname: page-component-77c89778f8-swr86 Total loading time: 0 Render date: 2024-07-17T14:53:20.611Z Has data issue: false hasContentIssue false

Molecular Simulation Study on the Interaction of Nanoparticles with Clay Minerals: C60 on Surfaces of Pyrophyllite and Kaolinite

Published online by Cambridge University Press:  01 January 2024

Huijun Zhou
Affiliation:
CAS Key Laboratory of Mineralogy and Metallogeny/Guangdong Provincial Key Laboratory of Mineral Physics and Materials, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences (CAS), 510640, Guangzhou, China University of Chinese Academy of Sciences, 100049, Beijing, China
Meng Chen
Affiliation:
CAS Key Laboratory of Mineralogy and Metallogeny/Guangdong Provincial Key Laboratory of Mineral Physics and Materials, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences (CAS), 510640, Guangzhou, China
Lifang Zhu
Affiliation:
Zhejiang University of Water Resources and Electric Power, 310018, Hangzhou, China
Lin Li
Affiliation:
CAS Key Laboratory of Mineralogy and Metallogeny/Guangdong Provincial Key Laboratory of Mineral Physics and Materials, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences (CAS), 510640, Guangzhou, China University of Chinese Academy of Sciences, 100049, Beijing, China
Runliang Zhu*
Affiliation:
CAS Key Laboratory of Mineralogy and Metallogeny/Guangdong Provincial Key Laboratory of Mineral Physics and Materials, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences (CAS), 510640, Guangzhou, China
Hongping He
Affiliation:
CAS Key Laboratory of Mineralogy and Metallogeny/Guangdong Provincial Key Laboratory of Mineral Physics and Materials, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences (CAS), 510640, Guangzhou, China University of Chinese Academy of Sciences, 100049, Beijing, China
*
*E-mail address of corresponding author: zhurl@gig.ac.cn

Abstract

Buckminsterfullerene (C60) is one of the most important carbon-based nanoparticles (CNPs). Industrial-scale production of C60 has reached the level of tons; release to the environment has been confirmed (Tremblay, 2002; Qiao et al., 2007). The present study was devoted to study of the effect of clay minerals on the migration process of C60. Molecular dynamics (MD) simulations were used to study the interaction of CNPS with clay minerals through study of the adsorption of C60 on various surfaces of kaolinite and pyrophyllite in vacuum and aqueous environments. Two kinds of surfaces, hydrophobic siloxane surfaces and hydrophilic hydroxyl surfaces, were investigated. C60 is mainly adsorbed onto the vacancy of the six-membered ring, composed of SiO4 tetrahedra or AlO6 octahedra, on clay-mineral surfaces. A single adsorption layer consisting of C60 molecules with an ordered hexagonal arrangement is presented for all surfaces in vacuum. In aqueous environments, however, the monolayer appears on the siloxane surfaces only, while a cluster of C60 molecules is formed on the hydroxyl surfaces. Free energies prove that the attachment of two C60 molecules is stronger than the adsorption of C60 onto the hydroxyl surface in water, which is the reason for unfavorable formation of C60 monolayer. On the other hand, the adsorption free energy is more negative on the hydrophobic siloxane surface, explaining the monolayer formation. The existence of water, which forms hydration layers on the surfaces of clay minerals, produces energy barriers, and reduces the adsorption affinity to some extent. Because clay minerals act as geosorbents in the environment, the present study is significant in terms of understanding the migration and fate of CNPS in nature.

Type
Article
Copyright
Copyright © Clay Minerals Society 2017

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Adamson, A. W. and Gast, A.P., 1967 Physical Chemistry of Surfaces New Jersey Wiley 400408.Google Scholar
Ahmadi, M. Elmongy, H. Madrakian, T. and Abdel-Rehim, M., 2017 Nanomaterials as sorbents for sample preparation in bioanalysis: A review Analytica Chimica Acta 958 121.CrossRefGoogle ScholarPubMed
Bailey, S.W., 1963 Polymorphism of kaolin minerals American Mineralogist 48 1196.Google Scholar
Bergaya, F. Theng, B.K.G. and Lagaly, G. e., 2006 Handbook of Clay Science Amsterdam Elsevier.Google Scholar
Bish, D.L., 1993 Rietveld refinement of the kaolinite structure at 1.5 K Clays and Clay Minerals 41 738744.CrossRefGoogle Scholar
Cha, C. Shin, S.R. Annabi, N. Dokmeci, M.R. and Khademhosseini, A., 2013 Carbon-based nanomaterials: multifunctional materials for biomedical engineering ACS Nano 7 28912897.CrossRefGoogle Scholar
Chen, C.Y. and Jafvert, C.T., 2009 Sorption of buckminsterfullerene (C60) to saturated soils Environmental Science & Technology 43 73707375.CrossRefGoogle ScholarPubMed
Choudhury, N., 2006 A molecular dynamics simulation study of buckyballs in water: Atomistic versus coarse-grained models of c-60 Journal of Chemical Physics 125 034502.CrossRefGoogle Scholar
Cornell, W.D. Cieplak, P. Bayly, C.I. Gould, I.R. Merz, K.M. Ferguson, D.M. and Kollman, P.A., 1995 A second generation force field for the simulation of proteins, nucleic acids, and organic molecules Journal of the American Chemical Society 117 51795197.CrossRefGoogle Scholar
Cygan, R.T. Liang, J.J. and Kalinichev, A.G., 2004 Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field The Journal of Physical Chemistry B 108 12551266.CrossRefGoogle Scholar
Cygan, R.T. Greathouse, J.A. Heinz, H. and Kalinichev, A.G., 2009 Molecular models and simulations of layered materials Journal of Materials Chemistry 19 24702481.CrossRefGoogle Scholar
Dauber-Osguthorpe, P. Roberts, V.A. Osguthorpe, D.J. Wolff, J. Genest, M. and Hagler, A.T., 1988 Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system. Proteins: Structure, Function, and Bioinformatics 4 3147.CrossRefGoogle ScholarPubMed
Dellinger, A.L. Cunin, P. Lee, D. Kung, A.L. Brooks, D.B. Zhou, Z. and Kepley, C.L., 2015 Inhibition of inflammatory arthritis using fullerene nanomaterials PloS One 10 e0126290.CrossRefGoogle ScholarPubMed
Evans, D.J. and Holian, B.L., 1985 The nose-hoover thermostat The Journal of Chemical Physics 83 40694074.CrossRefGoogle Scholar
Fortner, J.D. Lyon, D.Y. Sayes, C.M. Boyd, A.M. Falkner, J.C. Hotze, E.M. and Colvin, V.L., 2005 C60 in water: nanocrystal formation and microbial response Environmental Science & Technology 39 43074316.CrossRefGoogle ScholarPubMed
Fortner, J.D. Solenthaler, C. Hughes, J.B. Puzrin, A.M. and Plotze, M., 2012 Interactions of clay minerals and a layered double hydroxide with water stable, nano scale fullerene aggregates (nc(60)) Applied Clay Science 55 3643.CrossRefGoogle Scholar
Gogotsi, Y. e., 2006 Nanomaterials Handbook Boca Raton, Florida, USA CRC Press.CrossRefGoogle Scholar
Goyal, R.N. Gupta, V.K. Sangal, A. and Bachheti, N., 2005 Voltammetric determination of uric acid at a fullerene-C60-modified glassy carbon electrode Electroanalysis 17 22172223.CrossRefGoogle Scholar
Greathouse, J.A. and Cygan, R.T., 2005 Molecular dynamics simulation of uranyl (VI) adsorption equilibria onto an external montmorillonite surface Physical Chemistry Chemical Physics 7 35803586.CrossRefGoogle ScholarPubMed
Grim, R.E., 1968.Clay MineralogyGoogle Scholar
Gruner, J.W., 1934 The crystal structures of talc and pyrophyllite Zeitschrift fü Kristallographie - Crystalline Materials 88 412419.CrossRefGoogle Scholar
Guldi, D.M. Luo, C. Swartz, A. Gómez, R. Segura, J.L. Martín, N. and Sariciftci, N.S., 2002 Molecular engineering of C60-based conjugated oligomer ensembles: Modulating the competition between photoinduced energy and electron transfer processes The Journal of Organic Chemistry 67 11411152.CrossRefGoogle ScholarPubMed
Han, J. Zhuo, Y. Chai, Y.Q. Xiang, Y. and Yuan, R., 2015 New type of redox nanoprobe: C60-based nanomaterial and its application in electrochemical immunoassay for doping detection Analytical Chemistry 87 16691675.CrossRefGoogle Scholar
Heinz, H., 2012 Clay minerals for nanocomposites and biotechnology: surface modification, dynamics and responses to stimuli Clay Minerals 47 205230.CrossRefGoogle Scholar
Heinz, H. Koerner, H. Anderson, K.L. Vaia, R.A. and Farmer, B.L., 2005 Force field for mica-type silicates and dynamics of octadecylammonium chains grafted to montmorillonite Chemistry of Materials 17 56585669.CrossRefGoogle Scholar
Hendricks, S.B., 1940 Variable structures and continuous scattering of X-rays from layer silicate lattices Physical Review 57 448454.CrossRefGoogle Scholar
Hess, B. Bekker, H. Berendsen, H.J. and Fraaije, J.G., 1997 LINCS: a linear constraint solver for molecular simulations Journal of Computational Chemistry 18 14631472.3.0.CO;2-H>CrossRefGoogle Scholar
Hess, B. Kutzner, C. Van Der Spoel, D. and Lindahl, E., 2008 GROMACS 4: algorithms for highly efficient, loadbalanced, and scalable molecular simulation Journal of Chemical Theory and Computation 4 435447.CrossRefGoogle ScholarPubMed
Hou, W.C. Moghadam, B.Y. Westerhoff, P. and Posner, J.D., 2011 Distribution of fullerene nanomaterials between water and model biological membranes Langmuir 27 1189911905.CrossRefGoogle ScholarPubMed
Jafvert, C.T. and Kulkarni, P.P., 2008 Buckminsterfullerene’s (C60) octanol-water partition coefficient (K ow) and aqueous solubility Environmental Science & Technology 42 59455950.CrossRefGoogle Scholar
Jorgensen, W.L. Maxwell, D.S. and Tirado-Rives, J., 1996 Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids Journal of American Chemical Society 118 1122511236.CrossRefGoogle Scholar
Kim, H. Bedrov, D. and Smith, G.D., 2008 Molecular dynamics simulation study of the influence of cluster geometry on formation of C60 fullerene clusters in aqueous solution Journal of Chemical Theory and Computation 4 335340.CrossRefGoogle ScholarPubMed
Kouijzer, Sandra Li, Weiwei Wienk, Martijn M. and Janssen, René A. J., 2014 Charge transfer state energy in ternary bulk-heterojunction polymer–fullerene solar cells Journal of Photonics for Energy 5 1 057203.CrossRefGoogle Scholar
Labille, J. Masion, A. Ziarelli, F. Rose, J. Brant, J. Villiéras, F. and Bottero, J.Y., 2009 Hydration and dispersion of C60 in aqueous systems: the nature of water-fullerene interactions Langmuir 25 1123211235.CrossRefGoogle ScholarPubMed
Lee, J.H. and Guggenheim, S., 1981 Single crystal X-ray refinement of pyrophyllite-1Tc American Mineralogist 66 350357.Google Scholar
Li, L. Bedrov, D. and Smith, G.D., 2005 A moleculardynamics simulation study of solvent-induced repulsion between C60 fullerenes in water The Journal of Chemical Physics 123 204504.CrossRefGoogle ScholarPubMed
Li, Q. Xie, B. Hwang, Y.S. and Xu, Y., 2009 Kinetics of C60 fullerene dispersion in water enhanced by natural organic matter and sunlight Environmental Science & Technology 43 35743579.CrossRefGoogle ScholarPubMed
Liu, D. Zhang, H. Zhang, Y. Liu, M. Wu, J. Pan, Y. and Zeng, Q., 2010 Effect of graphite carbon nanoparticles on cell growth in vitro Journal of Clinical Rehabilitative Tissue Engineering Research 14 443446.Google Scholar
Liu, Y., 2009 Is the free energy change of adsorption correctly calculated? Journal of Chemical and Engineering Data 54 19811985.CrossRefGoogle Scholar
López-Lilao, A. Gómez-Tena, M.P. Mallol, G. and Monfort, E., 2017 Clay hydration mechanisms and their effect on dustiness Applied Clay Science 144 157164.CrossRefGoogle Scholar
Maciel, C. Fileti, E.E. and Rivelino, R., 2009 Note on the free energy of transfer of fullerene C60 simulated by using classical potentials The Journal of Physical Chemistry B 113 70457048.CrossRefGoogle ScholarPubMed
Makov, G. and Payne, M.C., 1995 Periodic boundary conditions in ab initio calculations Physical Review B 51 4014.CrossRefGoogle ScholarPubMed
Mauter, M.S. and Elimelech, M., 2008 Environmental applications of carbon-based nanomaterials Environmental Science & Technology 42 58435859.CrossRefGoogle ScholarPubMed
Mayo, S.L. Olafson, B.D. and Goddard, W.A., 1990 DREIDING: a generic force field for molecular simulations Journal of Physical Chemistry 94 88978909.CrossRefGoogle Scholar
Monticelli, L., 2012 On atomistic and coarse-grained models for C60 fullerene Journal of Chemical Theory and Computation 8 13701378.CrossRefGoogle ScholarPubMed
Nosé, S. and Klein, M.L., 1983 Constant pressure molecular dynamics for molecular systems Molecular Physics 50 10551076.CrossRefGoogle Scholar
Parrinello, M. and Rahman, A., 1981 Polymorphic transitions in single crystals: A new molecular dynamics method Journal of Applied Physics 52 71827190.CrossRefGoogle Scholar
Pumera, M., 2010 Graphene-based nanomaterials and their elect rochemistry Chemical Society Reviews 39 41464157.CrossRefGoogle Scholar
Qiao, R. Roberts, A.P. Mount, A.S. Klaine, S.J. and Ke, P.C., 2007 Translocation of C60 and its derivatives across a lipid bilayer Nano Letters 7 614619.CrossRefGoogle ScholarPubMed
Robinson, G.W. Singh, S. Zhu, S.B. and Evans, M.W., 1996 Water in Biology, Chemistry and Physics: Experimental Overviews and Computational Methodologies London World Scientific Publications.CrossRefGoogle Scholar
Ryckaert, J.P. Ciccotti, G. and Berendsen, H.J., 1977 Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of nalkanes Journal of Computational Physics 23 327341.CrossRefGoogle Scholar
Sayes, C.M. Fortner, J.D. Guo, W. Lyon, D. Boyd, A.M. Ausman, K.D. and West, J.L., 2004 The differential cytotoxicity of water-soluble fullerenes Nano Letters 4 18811887.CrossRefGoogle Scholar
Scida, K. Stege, P.W. Haby, G. Messina, G.A. and García, C.D., 2011 Recent applications of carbon-based nanomaterials in analytical chemistry: critical review Analytica Chimica Acta 691 617.CrossRefGoogle ScholarPubMed
Song, M. Yuan, S. Yin, J. Wang, X. Meng, Z. Wang, H. and Jiang, G., 2012 Size-dependent toxicity of nano-C60 aggregates: more sensitive indication by apoptosis-related Bax translocation in cultured human cells Environmental Science & Technology 46 34573464.CrossRefGoogle ScholarPubMed
Teppen, B.J. Yu, C.H. Miller, D.M. and Schäfer, L., 1998 Molecular dynamics simulations of sorption of organic compounds at the clay mineral/aqueous solution interface Journal of Computational Chemistry 19 144153.3.0.CO;2-U>CrossRefGoogle Scholar
Thundat, T. Warmack, R.J. Ding, D. and Compton, R.N., 1993 Atomic force microscope investigation of C60 adsorbed on silicon and mica Applied Physics Letters 63 891893.CrossRefGoogle Scholar
Tremblay, J.F., 2002 Mitsubishi chemical aims at breakthrough Chemical & Engineering News 80 1617.Google Scholar
Vasconcelos, I.F. Bunker, B.A. and Cygan, R.T., 2007 Molecular dynamics modeling of ion adsorption to the basal surfaces of kaolinite The Journal of Physical Chemistry C 111 67536762.CrossRefGoogle Scholar
Warne, M.R. Allan, N.L. and Cosgrove, T., 2000 Computer simulation of water molecules at kaolinite and silica surfaces Physical Chemistry Chemical Physics 2 36633668.CrossRefGoogle Scholar
Yu, C.H. Newton, S.Q. Norman, M.A. Miller, D.M. Schäfer, L. and Teppen, B.J., 2000a Molecular dynamics simulations of the adsorption of methylene blue at clay mineral surfaces Clays and Clay Minerals 48 665681.CrossRefGoogle Scholar
Yu, C.H. Norman, M.A. Newton, S.Q. Miller, D.M. Teppen, B.J. and Schäfer, L., 2000b Molecular dynamics simulations of the adsorption of proteins on clay mineral surfaces Journal of Molecular Structure 556 95103.CrossRefGoogle Scholar
Zhang, J. Li, D. Li, Y. Wang, C. He, N. Liu, Y. and Zhang, J., 2011 Oxidative damages of fullerenes on human embryo liver cells Asian Journal of Ecotoxicology 6 149153.Google Scholar
Zhu, R. Chen, W. Shapley, T.V. Molinari, M. Ge, F. and Parker, S.C., 2011 Sorptive characteristics of organomontmorillonite toward organic compounds: a combined LFERs and molecular dynamics simulation study Environmental Science & Technology 45 65046510.CrossRefGoogle ScholarPubMed
Zhu, R. Molinari, M. Shapley, T.V. and Parker, S.C., 2013 Modeling the interaction of nanoparticles with mineral surfaces: Adsorbed C60 on pyrophyllite Journal of Physical Chemistry A 117 66026611.CrossRefGoogle ScholarPubMed