Molecular simulation of adsorption thermodynamics and dynamics behavior of GOs at air-water interface

References

• Dreyer DR, Todd AD, Bielawski CW. Harnessing the chemistry of graphene oxide. Chem Soc Rev. 2014;43(15):5288–5301.
   PubMed Web of Science ®Google Scholar
• Chen CM, Yang QH, Yang YG, et al. Self-assembled free-standing graphite oxide membrane. Adv Mater. 2009;21(35):3007–3011.
   Web of Science ®Google Scholar
• Xu B, Yue SF, Sui ZY, et al. What is the choice for supercapacitors: graphene or graphene oxide? Energ Environ Sci. 2011;4(8):2826–2830.
   Web of Science ®Google Scholar
• Eda G, Fanchini G, Chhowalla M. Large-area ultrathin films of reduced graphene oxide as a transparent and flexible electronic material. Nat Nanotechnol. 2008;3(5):270–274.
   PubMed Web of Science ®Google Scholar
• Gogoi A, Reddy KA, Senthilmurugan S, et al. Dehydration of acetic acid using layered graphene oxide (GO) membrane through forward osmosis (FO) process: a molecular dynamics study. Mol Simulat. 2020;46(18):1500–1508.
   Web of Science ®Google Scholar
• Shamim SUD, Hossain MK, Hasan SM, et al. Ab initiostudy of N-doped graphene oxide (NDGO) as a promising anode material for Li-Ion rechargeable battery. Mol Simulat. 2020;46(14):1135–1145.
   Web of Science ®Google Scholar
• Loh KP, Bao QL, Eda G, et al. Graphene oxide as a chemically tunable platform for optical applications. Nat Chem. 2010;2(12):1015–1024.
   PubMed Web of Science ®Google Scholar
• Baradaran S, Moghaddam E, Basirun WJ, et al. Mechanical properties and biomedical applications of a nanotube hydroxyapatite-reduced graphene oxide composite. Carbon. 2014;69:32–45.
   Web of Science ®Google Scholar
• Dreyer DR, Park S, Bielawski CW, et al. The chemistry of graphene oxide. Chem Soc Rev. 2010;39(1):228–240.
   PubMed Web of Science ®Google Scholar
• Shao JJ, Lv W, Yang QH. Self-assembly of graphene oxide at interfaces. Adv Mater. 2014;26(32):5586–5612.
   PubMed Web of Science ®Google Scholar
• Cote LJ, Kim J, Tung VC, et al. Graphene oxide as surfactant sheets. Pure Appl Chem. 2011;83(1):95–110.
   Web of Science ®Google Scholar
• Neto AJP, Fileti EE. Elucidating the amphiphilic character of graphene oxide. Phys Chem Chem Phys. 2018;20(14):9507–9515.
   PubMed Web of Science ®Google Scholar
• Shih CJ, Lin SC, Sharma R, et al. Understanding the pH-dependent behavior of graphene oxide aqueous solutions: A comparative experimental and molecular dynamics simulation study. Langmuir. 2012;28(1):235–241.
   PubMed Web of Science ®Google Scholar
• Kim F, Cote LJ, Huang JX. Graphene oxide: surface activity and two-dimensional assembly. Adv Mater. 2010;22(17):1954–1958.
   PubMed Web of Science ®Google Scholar
• Li XL, Zhang GY, Bai XD, et al. Highly conducting graphene sheets and Langmuir-Blodgett films. Nat Nanotechnol. 2008;3(9):538–542.
   PubMed Web of Science ®Google Scholar
• Cote LJ, Kim F, Huang JX. Langmuir-Blodgett assembly of graphite oxide single layers. J Am Chem Soc. 2009;131(3):1043–1049.
   PubMed Web of Science ®Google Scholar
• Becerri HA, Mao J, Liu Z, et al. Evaluation of solution-processed reduced graphene oxide films as transparent conductors. ACS Nano. 2008;2(3):463–470.
   PubMed Web of Science ®Google Scholar
• Wang X, Zhi L. ; Mu2llen, K. transparent, conductive graphene electrodes for Dye-sensitized solar cells. Nano Lett. 2008;8(1):323–327.
   PubMed Web of Science ®Google Scholar
• Zhou Z, Xu Z, Yang X. Molecular dynamics simulation of interface-mediated GO-GO interaction at the air-water interface. J Mol Liq. 2019;291:111340.
   Web of Science ®Google Scholar
• Yu TF, Bai LF, Xu ZJ, et al. Molecular simulation of permeation behaviour of ethanol/water molecules with single-layer graphene oxide membranes. Mol Simulat. 2018;44(10):840–849.
   Web of Science ®Google Scholar
• Gu S, Xu Z, Yang X. Molecular insight into the adsorption thermodynamics and interfacial behavior of GOs at the liquid-liquid interface. J Phys Chem B. 2021;125(7):1924–1935.
   PubMed Web of Science ®Google Scholar
• Skvara J, Nezbeda I. Surface of aqueous solutions of alkali halides: layer by layer analysis. Mol Simulat. 2019;45(4-5):358–372.
   Web of Science ®Google Scholar
• He HY, Klinowski J, Forster M, et al. A new structural model for graphite oxide. Chem Phys Lett. 1998;287(1-2):53–56.
   Web of Science ®Google Scholar
• Kim J, Cote LJ, Kim F, et al. Graphene oxide sheets at interfaces. J Am Chem Soc. 2010;132(23):8180–8186.
   PubMed Web of Science ®Google Scholar
• Wu L, Liu L, Gao B, et al. Aggregation kinetics of graphene oxides in aqueous solutions: experiments, mechanisms, and modeling. Langmuir. 2013;29(49):15174–15181.
   PubMed Web of Science ®Google Scholar
• Jiang Y, Raliya R, Fortner JD, et al. Graphene oxides in water: correlating morphology and surface chemistry with aggregation behavior. Environmental Science & Technology. 2016;50(13):6964–6973.
   PubMed Web of Science ®Google Scholar
• Konkena B, Vasudevan S. Understanding aqueous dispersibility of graphene oxide and reduced graphene oxide through pKa measurements. J Phys Chem Lett. 2012;3(7):867–872.
   PubMed Web of Science ®Google Scholar
• Mouhat F, Coudert FX, Bocquet ML. Structure and chemistry of graphene oxide in liquid water from first principles. Nat Commun. 2020;11(1):1566.
   PubMed Web of Science ®Google Scholar
• David R, Tuladhar A, Zhang L, et al. Effect of oxidation level on the interfacial water at the graphene oxide-water interface: from spectroscopic signatures to hydrogen-bonding environment. J Phys Chem B. 2020;124(37):8167–8178.
   PubMed Web of Science ®Google Scholar
• Talyzin AV, Hausmaninger T, You SJ, et al. The structure of graphene oxide membranes in liquid water, ethanol and water-ethanol mixtures. Nanoscale. 2014;6(1):272–281.
   PubMed Web of Science ®Google Scholar
• Kim S, Zhou S, Hu YK, et al. Room-temperature metastability of multilayer graphene oxide films. Nat Mater. 2012;11(6):544–549.
   PubMed Web of Science ®Google Scholar
• Plimpton S. Fast parallel algorithms for short-range molecular dynamics. J Comput Phys. 1995;117(1):1–19.
   Web of Science ®Google Scholar
• Park S, Schulten K. Calculating potentials of mean force from steered molecular dynamics simulations. J Chem Phys. 2004;120(13):5946–5961.
   PubMed Web of Science ®Google Scholar
• Jarzynski C. Nonequilibrium equality for free energy differences. Phys Rev Lett. 1997;78(14):2690–2693.
   Web of Science ®Google Scholar
• Lv W, Zhang C, Li Z, et al. Self-assembled 3D graphene monolith from solution. J Phys Chem Lett. 2015;6(4):658–668.
   PubMed Web of Science ®Google Scholar
• Wei L, Chen FM, Wang H, et al. Acetone-induced graphene oxide film formation at the water-air interface. Chem-Asian J. 2013;8(2):437–443.
   PubMed Web of Science ®Google Scholar
• Jin Y, Xu Z, Guo Y, et al. Molecular-Level recognition of interaction mechanism between Graphene Oxides in solvent media. J Phys Chem C. 2018;122(7):4063–4072.
   Web of Science ®Google Scholar
• Yuan Y, Gao X, Wei Y, et al. Enhanced desalination performance of carboxyl functionalized graphene oxide nanofiltration membranes. Desalination. 2017;405:29–39.
   Web of Science ®Google Scholar
• Zhang H, Bin L, Pan J, et al. Carboxyl-functionalized graphene oxide polyamide nanofiltration membrane for desalination of dye solutions containing monovalent salt. J Membr Sci. 2017;539:128–137.
   Web of Science ®Google Scholar
• Turpin GA, Holt SA, Scofield JMP, et al. Spontaneous adsorption of graphene oxide to Oil–water and Air–water interfaces by adsorption of hydrotropes. Adv Mater Interfaces. 2020;7(9):1901810.
   Web of Science ®Google Scholar
• McCoy TM, Holt SA, Rozario AM, et al. Surfactant-enhanced adsorption of graphene oxide for improved emulsification of oil in water. Adv Mater Interfaces. 2017;4(23):1700803.
   Web of Science ®Google Scholar
• Sheng G, Huang C, Chen G, et al. Adsorption and co-adsorption of graphene oxide and Ni(II) on iron oxides: A spectroscopic and microscopic investigation. Environ Pollut. 2018;233:125–131.
   PubMed Web of Science ®Google Scholar
• Miao Y, Chen K, Zhang X, et al. Water-mediated attractive interaction between negatively charged GO nanosheets at the air–water interface. J Phys Chem C. 2021;125(1):845–853.
   Web of Science ®Google Scholar
• Zhang XF, Sun H, Yang SH. Self-limiting assembly of two-dimensional domains from graphene oxide at the air/water interface. J Phys Chem C. 2012;116(35):19018–19024.
   Web of Science ®Google Scholar
• Rosenthal G, Gubbins KE, Klapp SH. Self-assembly of model amphiphilic janus particles. J Chem Phys. 2012;136(17):174901.
   PubMed Web of Science ®Google Scholar
• Inomata H, Saito S, Debenedetti PG. Molecular dynamics simulation of infinitely dilute solutions of benzene in supercritical CO2. Fluid Phase Equilib. 1996;116(1-2):282–288.
   Web of Science ®Google Scholar
• Park CB, Sung BJ. Heterogeneous rotational dynamics of imidazolium-based organic ionic plastic crystals. J Phys Chem B. 2020;124(31):6894–6904.
   PubMed Web of Science ®Google Scholar