A nanoscopic hydro-thermo-mechanical model for nuclear waste shale/clay repositories

Ur-Rehman, Habib; Abduljauwad, Sahel N.

doi:10.1007/s12517-017-3234-3

Cited by 4 publications

(2 citation statements)

References 43 publications

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“…Due to the large-sized computations involved in the simulations, these calculations were carried out using the high-performance computing facilities (HPC) at KFUPM, KSA. The overall methodology and the choice of particular methods and the simulation parameters were based on authors' previous research [41][42][43][44][45][46][47], while it is detailed in the subsequent section.…”

Section: Methods-molecular-level Simulationsmentioning

confidence: 99%

“…After the sorption of clay crystallites and the subsequent performance of molecular dynamics of each of the configurations, the CED was determined using the cohesive energy density option of the Forcite module of the software. The authors have experienced that the CED concept, consisting of the total, van der Waals and electrostatic CEDs, can quite closely explain the various molecular-level processes and interactions and simulate the extent of affinity/binding created among the simulated complexes [41][42][43][44][45][46][47]. Quantitatively, CED is defined as the amount of energy needed for the transition of 1 mol of material from the liquid to the gaseous phase.…”

Section: Cohesive Energy Density (Ced) Measurementmentioning

confidence: 99%

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Nano-clays as Potential Pseudo-antibodies for COVID-19

Abduljauwad

Habib

Ur-Rehman³

2020

Nanoscale Res Lett

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Despite several efforts, the development of an effective vaccine for COVID-19 may take a much longer time. Traditional/natural medicine, already experienced by humans, could be an earlier solution. Considering the research team's experience in using nano-clays as high-affinity material for cancer metastasis, melanoma treatment, and bone regeneration, we propose to use these nano-clays for the prevention/treatment of COVID-19. Owing to high affinity, nano-clays would capture the viruses before the latter get engaged with human hACE2. In this study, molecular-level simulations and modeling of the interaction of coronavirus spike and hACE2 proteins were performed with and without nano-clays. The results showed a very high level of affinity/cohesiveness among SARS-CoV-2 spike and nano-clays as compared to the one between the former and hACE2. We premise that these nanoclays since already being used as drug carriers could also be injected as "clays-alone" medicine. Recommendations have also been provided for future in vitro and in vivo studies.

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Section: Methods-molecular-level Simulationsmentioning

confidence: 99%

Section: Cohesive Energy Density (Ced) Measurementmentioning

confidence: 99%

Nano-clays as Potential Pseudo-antibodies for COVID-19

Abduljauwad

Habib

Ur-Rehman³

2020

Nanoscale Res Lett

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An investigation on karst development in gypsum and limestone (case study; Zagros folded zone, southwest of Iran)

Mohammadian

Lashkaripour

Moghaddas

et al. 2021

Carbonates Evaporites

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Enhancing cancer cell adhesion with clay nanoparticles for countering metastasis

Abduljauwad

Ur-Rehman

2019

Sci Rep

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Cancer metastasis results from the suppression of adhesion between cancer cells and the extracellular matrix, causing their migration from the primary tumor location and the subsequent formation of tumors in distant organs. This study demonstrates the potential use of nano-sized clay mineral particles to modulate adhesions between tumor cells and with the surrounding extracellular matrix. Atomic force microscopy studies of live cell cultures reveal a significant increase in adhesion between tumor cells and their environment after treatment with different types of electrically charged clay nanoparticles. The enhancement of adhesion among cancer cells was further confirmed through scratch type of wound healing assay studies. To provide insight into the adhesion mechanisms introduced by the clay nanoparticles, we performed a molecular-level computer simulation of cell adhesions in the presence and absence of the nanoparticles. Strong van der Waals and electrostatic attractions modelled in the molecular simulations result in an increase in the cohesive energy density of these environments when treated with clay crystallites. The increase in the cohesive energy density after the sorption of clay crystallites on cell-cell and cell-extracellular matrix complexes lends weight to our strategy of using clay nanoparticles for the restoration of adhesion among cancer cells and prevention of metastasis.

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A nanoscopic hydro-thermo-mechanical model for nuclear waste shale/clay repositories

Cited by 4 publications

References 43 publications

Nano-clays as Potential Pseudo-antibodies for COVID-19

Nano-clays as Potential Pseudo-antibodies for COVID-19

An investigation on karst development in gypsum and limestone (case study; Zagros folded zone, southwest of Iran)

Enhancing cancer cell adhesion with clay nanoparticles for countering metastasis

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