Absorption of Lithium in Montmorillonite: A Density Functional Theory (DFT) Study

Wungu, Triati Dewi Kencana; Aspera, Susan Meñez; David, Melanie; Dipojono, Hermawan Kresno; Nakanishi, Hiroshi; Kasai, Hideaki

doi:10.1166/jnn.2011.3913

Cited by 29 publications

(22 citation statements)

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“…As compared with our previous calculation of Li-montmorillonite, it was reported that Li atom can be infiltrate into the alumina octahedral layer by surpassing energy barrier of around 6 eV [3]. However in this calculation, Ca could not infiltrate due to some factors such as ionic radius of the Ca which is relatively larger than Li, the force of repulsion between Ca and H of OH is far greater than the force of attraction, and strong Ca-O and Ca-Al bonds.…”

Section: Resultssupporting

confidence: 57%

“…The structure of montmorillonite has been defined from our previous works [3,4] and more less similar to our model showed here except that the atomic substitution consist on it are different, therefore, it will not be explained in more detail here. In this study, we theoretically performed simulation of calcium-montmorillonite using the Density Functional Theory (DFT) within Kohn-Sham formula implemented in Vienna Ab initio Simulation Packages (VASP) [5,6] at an absolute zero temperature.…”

Section: Model and Computational Methodsmentioning

confidence: 87%

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A Density Functional Theory Study of a Calcium- Montmorillonite: A First Investigation for Medicine Application

Wungu

Fauzan

Widayani

et al. 2016

J. Phys.: Conf. Ser.

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Abstract. In this study, we performed structural geometry and electronic properties calculations of calcium -based clay mineral for medicine application using first principles calculation by means of Density Functional Theory. Here, a kind of clay mineral used was Camontmorillonite and it is applied as an absorber of dangerous metal contained in a human body, such as Pb, which causes osteoporosis. Osteoporosis is a disease associated with bone mass decreases. Since montmorillonite has ability to exchange its cation (Ca+2), therefore, it plays an important role in preventing or/and cure human bone from osteoporosis. In order to understand how Ca-montmorillonite can do detoxification in the human body, we firstly investigated the mechanism of Pb adsorption on the surface of Ca-montmorillonite in an atomic level point of view. We found that the repulsive interactions between H of OH groups with Ca and Pb yielding the rotation of the H of OH groups of montmorillonite. A relatively small movement of Ca was observed when Pb is adsorbed and the band gap of Camontmorillonite becomes 1.87 eV narrow.

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Section: Resultssupporting

confidence: 57%

Section: Model and Computational Methodsmentioning

confidence: 87%

A Density Functional Theory Study of a Calcium- Montmorillonite: A First Investigation for Medicine Application

Wungu

Fauzan

Widayani

et al. 2016

J. Phys.: Conf. Ser.

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“…The interlayer spacing of the models of the Na-MMT/drugs systems were analyzed every 50 ps of molecular dynamics in order to obtain the average basal spacing of the molecular systems models. We calculated the interaction energy E interaction in the solid state as the non-bond intermolecular interaction energy using the following equation [ 29 , 30 ]; where E total is the total potential energy of the binary system (Layer1-drug molecule, Layer2-drug molecule) in the Na-MMT/drug complex; E MMT is the total potential energy of the MMT layer and E drug is the total potential energy of the drug in the system. E MMT is the energy of MMT layer in the absence of drug and the Na + , and E drug is the energy of the isolated drug (absence of MMT).…”

Section: Methodsmentioning

confidence: 99%

Sodium Montmorillonite/Amine-Containing Drugs Complexes: New Insights on Intercalated Drugs Arrangement into Layered Carrier Material

et al. 2015

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Layered drug delivery carriers are current targets of nanotechnology studies since they are able to accommodate pharmacologically active substances and are effective at modulating drug release. Sodium montmorillonite (Na-MMT) is a clay that has suitable properties for developing new pharmaceutical materials due to its high degree of surface area and high capacity for cation exchange. Therefore Na-MMT is a versatile material for the preparation of new drug delivery systems, especially for slow release of protonable drugs. Herein, we describe the intercalation of several amine-containing drugs with Na-MMT so we can derive a better understanding of how these drugs molecules interact with and distribute throughout the Na-MMT interlayer space. Therefore, for this purpose nine sodium montmorillonite/amine-containing drugs complexes (Na-MMT/drug) were prepared and characterized. In addition, the physicochemical properties of the drugs molecules in combination with different experimental conditions were assessed to determine how these factors influenced experimental outcomes (e.g. increase of the interlayer spacing versus drugs arrangement and orientation). We also performed a molecular modeling study of these amine-containing drugs associated with different Na-MMT/drug complex models to analyze the orientation and arrangement of the drugs molecules in the complexes studied. Six amine-containing drugs (rivastigmine, doxazosin, 5-fluorouracil, chlorhexidine, dapsone, nystatin) were found to successfully intercalate Na-MMT. These findings provide important insights on the interlayer aspect of the molecular systems formed and may contribute to produce more efficient drug delivery nanosystems.

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“…In the case where the Li atom is located at the alumina octahedral layer, the orientation of the OH groups of MMT is changed due to the strong interaction between Li and H atom of the OH groups [13]. However, in the case where the Li atom is located at the MMT surface or in the cavity ditrigonal of silica tetrahedral layers, the OH groups do not change significantly but still perpendicular with the b-axis of this figure instead.…”

Section: Resultsmentioning

confidence: 88%

First Principles Calculations Study of Lithium-Montmorillonite for Humidity Sensor Application

Wungu¹

2016

KEG

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In this study, we performed calculations on the water molecule adsorbed on lithium montmorillonite using first principles-calculation by means of electronic-structure calculation, with emphasis on approaches based on Density Functional Theory (DFT). The mechanism of water molecule adsorption on the surface of lithium-montmorillonite was investigated from the electronic structure point of view to seek the possibility of using montmorillonite as humidity sensor. The effects of the Van der Waals force to the electronic properties of water molecule on the surface of montmorillonite was also considered and obtained that the structure is more stable energetically. The interaction of water molecule with surface of montmorillonite yields the rotation of the hydrogen atoms of water molecule due to the occurrence of repulsive interaction between two positive ions of hydrogen of water molecule and lithium. From the calculations, lithium-montmorillonite can be considered as a good material for humidity sensor application since there is an electrical change observed even though it is a relatively small that is 0.657 eV.

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Absorption of Lithium in Montmorillonite: A Density Functional Theory (DFT) Study

Cited by 29 publications

References 0 publications

A Density Functional Theory Study of a Calcium- Montmorillonite: A First Investigation for Medicine Application

A Density Functional Theory Study of a Calcium- Montmorillonite: A First Investigation for Medicine Application

Sodium Montmorillonite/Amine-Containing Drugs Complexes: New Insights on Intercalated Drugs Arrangement into Layered Carrier Material

First Principles Calculations Study of Lithium-Montmorillonite for Humidity Sensor Application

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