pH-Dependent adsorption of aromatic compounds on graphene oxide: An experimental, molecular dynamics simulation and density functional theory investigation

Tang, Huan; Zhang, Shuyan; Huang, Tinglin; Cui, Fuyi; Xing, Baoshan

doi:10.1016/j.jhazmat.2020.122680

Cited by 51 publications

(15 citation statements)

References 59 publications

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“…Table 2 shows the diffusion coefficients of drug molecules in different systems in descending order. Comparing with Table 1 , it is found that the diffusion coefficients of all four drug molecules show different degrees of reduction, which also indicates that the adsorption of these four drugs on GO is slightly stronger than that on graphene [ 39 , 44 , 45 ].…”

Section: Resultsmentioning

confidence: 88%

Theoretical Study on the Aggregation and Adsorption Behaviors of Anticancer Drug Molecules on Graphene/Graphene Oxide Surface

Gong

Zhou

et al. 2022

Molecules

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Graphene and its derivatives are frequently used in cancer therapy, and there has been widespread interest in improving the therapeutic efficiency of targeted drugs. In this paper, the geometrical structure and electronic effects of anastrozole(Anas), camptothecin(CPT), gefitinib (Gefi), and resveratrol (Res) on graphene and graphene oxide(GO) were investigated by density functional theory (DFT) calculations and molecular dynamics (MD) simulation. Meanwhile, we explored and compared the adsorption process between graphene/GO and four drug molecules, as well as the adsorption sites between carriers and payloads. In addition, we calculated the interaction forces between four drug molecules and graphene. We believe that this work will contribute to deepening the understanding of the loading behaviors of anticancer drugs onto nanomaterials and their interaction.

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Section: Resultsmentioning

confidence: 88%

Theoretical Study on the Aggregation and Adsorption Behaviors of Anticancer Drug Molecules on Graphene/Graphene Oxide Surface

Gong

Zhou

et al. 2022

Molecules

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“…The pH value of solution is a critical factor affecting the adsorption behavior [37] specially for Cr(VI) ions. Therefore, the pH effect on the adsorption of Cr(VI) on the surface of ppy/NC nanocomposite was studied at pH ranging from 2 to 8 as shown in Figure 3.…”

Section: Effect Of Ph On Cr(vi) Adsorptionmentioning

confidence: 99%

Synthesis, Characterization and Application of Polypyrrole Functionalized Nanocellulose for the Removal of Cr(VI) from Aqueous Solution

et al. 2021

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Heavy metals are toxic substances that pose a real danger to humans and organisms, even at low concentration. Therefore, there is an urgent need to remove heavy metals. Herein, the nanocellulose (NC) was synthesized by the hydrolysis of cellulose using sulfuric acid, and then functionalized using polypyrrole (ppy) through a polymerization reaction to produce polypyrrole/nanocellulose (ppy/NC) nanocomposite. The synthesized nanocomposite was characterized using familiar techniques including XRD, FT-IR, SEM, TEM, and TGA. The obtained results showed a well-constructed nanocomposite with excellent thermal stability in the nano-sized scale. The adsorption experiments showed that the ppy/NC nanocomposite was able to adsorb hexavalent chromium (Cr(VI)). The optimum pH for the removal of the heavy metal was pH 2. The interfering ions showed minor effect on the adsorption of Cr(VI) resulted from the competition between ions for the adsorption sites. The adsorption kinetics were studied using pseudo 1st order and pseudo 2nd order models indicating that the pseudo second order model showed the best fit to the experimental data, signifying that the adsorption process is controlled by the chemisorption mechanism. Additionally, the nanocomposite showed a maximum adsorption capacity of 560 mg/g according to Langmuir isotherm. The study of the removal mechanism showed that Cr(VI) ions were removed via the reduction of high toxic Cr(VI) to lower toxic Cr(III) and the electrostatic attraction between protonated ppy and Cr(VI). Interestingly, the ppy/NC nanocomposite was reused for Cr(VI) uptake up to six cycles showing excellent regeneration results. Subsequently, Cr(VI) ions can be effectively removed from aqueous solution using the synthesized nanocomposite as reusable and cost-effective adsorbent.

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confidence: 99%

“…While software exists that readily implements several constraints on the system, such as the number and identity of atoms or beads (N), the pressure or volume (P or V), and temperature (T), pH is rarely given consideration, partly due to its conflict with the first constraint where the number of particles are initially and persistently defined. However, pH and by extension pK a influence a wide range of research areas include graphene oxide adsorption capacity, 1 peptide self-and co-assembly, 2 and protein structure; 3 even extremophile bacterial ice-binding proteins are hindered at slightly below physiological pH (<6). 4 Herein, we describe a method of performing constant pH molecular dynamics (CpHMD) with dynamic stochastic charge neutralization on the basis of the method developed by Radak et al 5 Modifications have been introduced to enable net charge neutralization as well as for the capture of broad apparent pK a shifts in aggregates of minimal low dielectric constants.…”

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confidence: 99%

Constant pH Coarse-Grained Molecular Dynamics with Stochastic Charge Neutralization

Teijlingen

Swanson

Lau

et al. 2022

J. Phys. Chem. Lett.

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pH dependence abounds in biochemical systems; however, many simulation methods used to investigate these systems do not consider this property. Using a modified version of the hybrid non-equilibrium molecular dynamics (MD)/Monte Carlo algorithm, we include a stochastic charge neutralization method, which is particularly suited to the MARTINI force field and enables artifact-free Ewald summation methods in electrostatic calculations. We demonstrate the efficacy of this method by reproducing pH-dependent self-assembly and self-organization behavior previously reported in experimental literature. In addition, we have carried out experimental oleic acid titrations where we report the results in a more relevant way for the comparison with computational methods than has previously been done.

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pH-Dependent adsorption of aromatic compounds on graphene oxide: An experimental, molecular dynamics simulation and density functional theory investigation

Cited by 51 publications

References 59 publications

Theoretical Study on the Aggregation and Adsorption Behaviors of Anticancer Drug Molecules on Graphene/Graphene Oxide Surface

Theoretical Study on the Aggregation and Adsorption Behaviors of Anticancer Drug Molecules on Graphene/Graphene Oxide Surface

Synthesis, Characterization and Application of Polypyrrole Functionalized Nanocellulose for the Removal of Cr(VI) from Aqueous Solution

Constant pH Coarse-Grained Molecular Dynamics with Stochastic Charge Neutralization

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