Functionalized graphenes as nanofillers for polylactide: Molecular dynamics simulation study

Prasitnok, Khongvit; In‐noi, Orrasa

doi:10.1002/pc.25369

Cited by 22 publications

(18 citation statements)

References 71 publications

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“…The dynamics of drugs are investigated both in terms of orientational and translational mobility. Translational dynamics are analyzed through the self-diffusion coefficient (D), which is derived from the mean squared displacement (MSD) using the Einstein relation 43 : where ri(0) and ri(t) are the positions of the particle at time 0 and t, respectively. The term in the bracket < … > represents the MSD of the drug.…”

Section: Resultsmentioning

confidence: 99%

Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane

Zaboli

Raissi

Farzad

2021

Sci Rep

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Evaluation of interaction mechanism between 2-dimensional (2D) nanomaterials and cell membranes is a critical issue in providing guidelines for biomedical applications. Recent progress in computer-aided molecular design tools, especially molecular dynamics (MD) simulation, afford a cost-effective approach to achieving this goal. In this work, based on this hypothesis, by utilizing theoretical methods including MD simulation and free energy calculations, a process is evaluated in which the Doxorubicin (DOX)-loaded onto carbon nitride (CN) nanosheet faced with bilayer membrane. It should be mentioned that to achieve an efficient CN-based drug delivery system (DDS), in the first place, the intermolecular interaction between the carrier and DOX is investigated. The obtained results show that the DOX prefers a parallel orientation with respect to the CN surface via the formation of π–π stacking and H-bond interactions. Furthermore, the adsorption energy value between the drug and the carrier is evaluated at about − 312 kJ/mol. Moreover, the investigation of the interaction between the CN-DOX complex and the membrane reveals that due to the presence of polar heads in the lipid bilayer, the contribution of electrostatic energy is higher than the van der Waals energy. The global minimum in free energy surface of the DDS is located between the head groups of the cell membrane. Overall, it can be concluded that the CN nanosheet is a suitable candidate for transfer and stabilize DOX on the membrane.

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Section: Resultsmentioning

confidence: 99%

Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane

Zaboli

Raissi

Farzad

2021

Sci Rep

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“…Here, ρ r is calculated from ρ r = ρ c / ρ p , with ρ c and ρ p representing the density of the PVA matrix and pure PVA, respectively. [ 29 ] A denser PVA layer is formed at the PVA/nanofiller interfacial region (as indicated by the evident peak values of ρ r in Figure 1b), which is supposed as induced by the van der Waals surfaces of the nanofiller. The peak values are accompanied by valleys, suggesting lower density PVA layers that contains more voids (or free space) than other regions.…”

Section: Methodsmentioning

confidence: 99%

Mechanical Properties of Single‐Layer Diamond Reinforced Poly(vinyl alcohol) Nanocomposites through Atomistic Simulation

Zhang

Zhan

et al. 2021

Macro Materials & Eng

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Low‐dimensional carbon nanostructures are ideal nanofillers to reinforce the mechanical performance of polymer nanocomposites due to their excellent mechanical properties. Through molecular dynamics simulations, the mechanical performance of poly(vinyl alchohol) (PVA) nanocomposites reinforced with a single‐layer diamond – diamane is investigated. It is found the PVA/diamane exhibits similar interfacial strengths and pull‐out characteristics with the PVA/bilayer‐graphene counterpart. Specifically, when the nanofiller is fully embedded in the nanocomposite, it is unable to deform simultaneously with the PVA matrix due to the weak interfacial load transfer efficiency, thus the enhancement effect is not significant. In comparison, diamane can effectively promote the tensile properties of the nanocomposite when it has a laminated structure as it deforms simultaneously with the matrix. With this configuration, the interlayer sp3 bonds endows diamane with a much higher resistance under compression and shear tests, thus the nanocomposite can reach very high compressive and shear stress. Overall, enhancement on the mechanical interlocking at the interface as triggered by surface functionalization is only effective for the fully embedded nanofiller. This work provides a fundamental understanding of the mechanical properties of PVA nanocomposites reinforced by diamane, which can shed lights on the design and preparation of next generation high‐performance nanocomposites.

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“…As shown in Figure 2b, the maximum peak of the simulation value of all systems appeared within 7 Å from the fiber surface, and the widths of these high-concentration polymer regions were 3-5 Å, similarly to those reported by Prasitnok and In-noi. 39 In addition, the concentration of the polymer located further away from the fiber surface was much lower than that of the polymer located on the fiber surface, which shows that the interface can strongly affect the distribution of polymer molecules, especially for the polymer in the Sizing agent-K system. To better understand this observation, we further calculated the non-bonding energy of the three systems.…”

Section: Interfacial Interactions In Final Configurationmentioning

confidence: 99%

Atomistic simulations of functionalization of aramid fiber‐epoxy nanocomposite

Pan

Zhong

Guo

et al. 2020

J of Applied Polymer Sci

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Owing to its high degree of crystallinity and orientation, the surface of aramid fiber is smooth, causing its low bonding strength with polymer matrix. This has restricted the application of aramid fiber in reinforced polymer materials. Effective methods are by introducing functional groups through surface modification and by increasing its surface roughness thereby greatly improving its bonding strength with the polymer. In this work, molecular dynamics (MD) simulation study fiber functionalized with hydroxyl (OH), carboxyl (COOH), and the silane coupling agent as nanofillers for polymer nanocomposites. The interfacial characteristics and the mechanical behavior of polymer nanocomposites are investigated. The results show that the functionalization can enhance the interfacial shear stress and tensile strength. The functional group not only provides a stronger interface, but also provides additional mechanical interlocking effect, which effectively improves load-bearing transmission capacity. The analysis of the micro-mechanism from the energy level also provides new insights for the functionalized design of nanocomposites.

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Functionalized graphenes as nanofillers for polylactide: Molecular dynamics simulation study

Cited by 22 publications

References 71 publications

Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane

Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane

Mechanical Properties of Single‐Layer Diamond Reinforced Poly(vinyl alcohol) Nanocomposites through Atomistic Simulation

Atomistic simulations of functionalization of aramid fiber‐epoxy nanocomposite

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