Structural arrangement and properties of layered double hydroxide drug nanocarrier intercalated by sulindac and mefenamic acid solved by molecular simulation methods

Pšenička, Milan; Škoda, Jakub; Pospı́šil, Miroslav

doi:10.1016/j.clay.2020.105560

Cited by 18 publications

(11 citation statements)

References 41 publications

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“…The calculated lattice spacing for the newly emerged (003) peak is ∼14.0 Å. As shown in Figure , because the thickness of the metal hydroxide sheet is ∼4.8 Å, the thickness of the organic layer is calculated to be ∼7.5 Å, which is consistent with the length of the BDC ions. , …”

Section: Resultssupporting

confidence: 56%

“…As shown in Figure 2, because the thickness of the metal hydroxide sheet is ∼4.8 Å, the thickness of the organic layer is calculated to be ∼7.5 Å, which is consistent with the length of the BDC ions. 34,35 The as-prepared LDH-NO 3 2− -BDC hybrid nanosheets were drop-cast onto interdigitated Au electrodes, and their impedances in air under different RHs were measured at 100 Hz. The humidity sensing response is defined as Z 0 /Z, where Z 0 is the impedance at 11% RH, and Z is the impedance at the targeted RH.…”

Section: Resultsmentioning

confidence: 99%

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Partial Exchange between Inorganic and Organic Anions in MgAl Layered Double Hydroxide Nanosheets for Humidity Sensing

Chen

Wang

et al. 2022

ACS Appl. Nano Mater.

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Layered double hydroxides (LDHs) are a class of layered materials that show intercalant-dependent properties. Precise control over the type and concentration of intercalants in LDHs is important to tailor their properties and functions. Herein, through an anion exchange process, we partially replaced the NO3 2– ions in MgAl-LDH nanosheets with terephthalic acid (BDC) ions and systematically studied their ionic conduction and humidity sensing properties at different NO3 2–/BDC ratios. Our results show that moderate BDC intercalation boosted the humid sensing response to 3 orders of magnitude compared to the original MgAl-LDH intercalated with NO3 2– ions. This is because the BDC molecules could help improve the hydrophilicity of the LDH and thus the ability to absorb water molecules. However, too high a BDC concentration resulted in a considerable reduction in the ionic conduction of the LDH because this might block ionic conductive paths. As a demonstration, the MgAl-LDH-NO3 2–-BDC hybrid was fabricated into a flexible humidity sensor, which showed potential as a wearable breath sensor.

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Section: Resultssupporting

confidence: 56%

Section: Resultsmentioning

confidence: 99%

Partial Exchange between Inorganic and Organic Anions in MgAl Layered Double Hydroxide Nanosheets for Humidity Sensing

Chen

Wang

et al. 2022

ACS Appl. Nano Mater.

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“…Therefore, all the necessary parameters and inputs to carry out the MD simulations are available for download (http://sweet.ua.pt/jrgomes/SELMA/MD-LDH/). This framework has already been used by other researchers to model LDH, particularly dealing with the removal of hazardous materials (Zhu et al, 2022), the examination of the undulation of the cationic layers of exfoliated LDHs (Tavares et al, 2020a), following the MD procedure to evaluate the structure of LDH as drug nanocarriers (Pšenička et al, 2020), and taking the partial charge parametrization of the force field to evaluate the hydration states of the interlayer contents (Li et al, 2022).…”

Section: Molecular Dynamicsmentioning

confidence: 99%

Layered double hydroxides for corrosion-related applications—Main developments from 20 years of research at CICECO

et al. 2022

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This work describes the main advances carried out in the field of corrosion protection using layered double hydroxides (LDH), both as additive/pigment-based systems in organic coatings and as conversion films/pre-treatments. In the context of the research topic “Celebrating 20 years of CICECO”, the main works reported herein are based on SECOP’s group (CICECO) main advances over the years. More specifically, this review describes structure and properties of LDH, delving into the corrosion field with description of pioneering works, use of LDH as additives to organic coatings, conversion layers, application in reinforced concrete and corrosion detection, and environmental impact of these materials. Moreover, the use of computational tools for the design of LDH materials and understanding of ion-exchange reactions is also presented. The review ends with a critical analysis of the field and future perspectives on the use of LDH for corrosion protection. From the work carried out LDH seem very tenable, versatile, and advantageous for corrosion protection applications, although several obstacles will have to be overcome before their use become commonplace.

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“…[173,174] All the necessary parameters and inputs to carry out the MD simulations are available online. [175] This MD procedure has already been employed by other researchers to understand the structure and processes involving LDHs for different applications, [136,[176][177][178] and was employed in our research group, together with in-house tools, [179] to unveil the acid-base equilibrium, conformation and degree of solvation inside the interlayer galleries of an LDH material intercalating a well-known corrosion inhibitor, 2-mercaptobenzothiazole (MBT). [180] LDH-MBT is a nanostructured coating additive [181] and it was demonstrated that MD simulations can provide insights into the structural characterization performed by powder X-ray diffraction and the processes behind the weight loss indicated by thermogravimetric analysis.…”

Section: Layered Double Hydroxidesmentioning

confidence: 99%

Multiscale Computational Approaches toward the Understanding of Materials

Bordonhos

Galvão

Gomes

et al. 2022

Advcd Theory and Sims

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Herewith, an overview of the group's collaborative research efforts on the development and deployment of computational approaches to understand materials and tools at different length and time scales is presented. The techniques employed range from quantum mechanical approaches based on the density functional theory to classical atomistic and coarse-grained force field methods, targeting molecular systems composed of a few to several million atoms at different levels of detail. These new tools and molecular models are presented to the computational materials science community so they can be used in more realistic molecular modelling studies of the properties of materials and their dependence on subtle modifications of their structures. The review concludes by presenting a selection of recent computational case-studies oriented toward the understanding of the synthesis of materials, the interpretation of unexpected experimental results, the prediction of material properties, and the materials selection based on their characteristics for applications in areas such as gas adsorption/separation, corrosion protection, and catalysis.

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Structural arrangement and properties of layered double hydroxide drug nanocarrier intercalated by sulindac and mefenamic acid solved by molecular simulation methods

Cited by 18 publications

References 41 publications

Partial Exchange between Inorganic and Organic Anions in MgAl Layered Double Hydroxide Nanosheets for Humidity Sensing

Partial Exchange between Inorganic and Organic Anions in MgAl Layered Double Hydroxide Nanosheets for Humidity Sensing

Layered double hydroxides for corrosion-related applications—Main developments from 20 years of research at CICECO

Multiscale Computational Approaches toward the Understanding of Materials

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