Molecular Dynamics Simulation of Boron Nitride Nanotube as a Drug Carrier
15 Jun 2014-Arabian Journal for Science and Engineering (Springer Berlin Heidelberg)-Vol. 39, Iss: 9, pp 6737-6742
TL;DR: In this article, the molecular properties of encapsulation of anticancer drug mechlorethamine in the single-walled boron nitride nanotube (BNNT) were investigated using molecular dynamics simulation.
Abstract: The molecular properties of encapsulation of anticancer drug mechlorethamine in the single-walled boron nitride nanotube (BNNT) were investigated using molecular dynamics simulation. Two systems have been considered: that of mechlorethamine inside the BNNT and that of drug in the free state. Energy plots illustrate stability of the system of drug inside BNNT. The molecular alignment of drug inside BNNT was obtained, and solvations of drug inside BNNT and in the free state were compared. Water molecules in the first hydration shell bind stronger to the drug atoms in the complex form than those in the free form. No significant differences were observed on the conformation of drug inside BNNT and in the free state. In addition, the output of simulation shows movement of drug toward one ends of BNNT from the first displacement during simulation process.
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TL;DR: In this article, the authors summarized the current knowledge on the formation of oil-water emulsions, the influence of crude oil components (e.g., asphaltenes and resins), and the above-mentioned water phase components on emulsion stability on a macroscopic scale.
Abstract: Oil–water emulsions are commonly encountered at various stages of petroleum production. For example, the alkaline–surfactant–polymer flooding is extensively used to promote emulsion formation and thus enhance oil recovery. However, the chemicals (e.g., polymers and surfactants) involved in this process can also stabilize the produced emulsions to adversely affect the subsequent processes of oil field surface systems. Therefore, a deep understanding of oil–water emulsions formation and stabilization is required to guarantee and promote oil field production. This work summarizes the current knowledge on (1) the formation of oil–water emulsions, (2) the influence of crude oil components (e.g., asphaltenes and resins), and (3) the above-mentioned water phase components on emulsions stability on a macroscopic scale. Moreover, considering the importance of molecular dynamics (MD) simulation for revealing interphase interactions and its advantages of microstructure characterization, we also probe the mechanism of such simulations, discuss the obtained results, and reveal progress in the elucidation of the mechanism of oil–water interface stabilization. MD simulation is shown to shed light on oil–water emulsification and demulsification processes and is concluded to be well suited for exploring molecular adsorption, droplet coalescence, and droplet separation on a microscale. However, future researchers should aim to circumvent the limitations of model simplification and single-factor simulation, integrate the characteristics of internal and external phase components, and consider external factors like temperature and pressure to comprehensively analyze crude oil emulsification and demulsification behavior. Furthermore, the potential role of bubbles on produced emulsion structure should be considered in future simulations.
25 citations
TL;DR: The application of boron nitride (BN) nanomaterials in various fields received extensive attention in the past decades, attributed to its extraordinary characteristics: high surface area, low density, excellent thermal stability, mechanical strength, bio-compatible, and excellent corrosion resistance and antioxidant as mentioned in this paper .
Abstract: The application of boron nitride (BN) nanomaterials in various fields received extensive attention in the past decades, attributed to its extraordinary characteristics: high surface area, low density, excellent thermal stability, mechanical strength, bio-compatible, and excellent corrosion resistance and antioxidant. This article starts reviews the research progress in the synthesis of BN nanomaterials with different dimensions, followed by briefly summarizing the commonly used preparation methods and main applications of BN nanomaterials, focusing on their potential applications in the fields of environmental remediation, energy conversion (oxygen reduction, nitrogen reduction, hydrogen evolution, fuel cell), and biomedicine. Finally, the research prospects of BN-based nanomaterials are proposed, including the challenges for the large-scale preparation of BN nanomaterials and mechanism research. It is expected that this review is beneficial further to understand the current status and properties of BN-based nanomaterials, to promote research and development of the BN nanomaterials in various fields. • A comprehensive overview of boron nitride in different dimensions is presented. • The potential of various boron nitride in environment restoration is evaluated. • The possible application of various boron nitride in energy area is evaluated. • Boron nitride nanomaterials have been used in diverse biomedical applications. • The prospects and challenges of future research on boron nitride are suggested.
19 citations
TL;DR: In this paper, the authors captured the encapsulation of antimicrobial peptide HA-FD-13 into boron nitride nanotube (BNNT) (20,20) and its release due to subsequent insertion of BNNT (14,14) with molecular dynamics simulation.
Abstract: Introduction Antimicrobial peptides are potential therapeutics as anti-bacteria, anti-viruses, anti-fungi, or anticancers. However, they suffer from a short half-life and drug resistance which limit their long-term clinical usage. Methods Herein, we captured the encapsulation of antimicrobial peptide HA-FD-13 into boron nitride nanotube (BNNT) (20,20) and its release due to subsequent insertion of BNNT (14,14) with molecular dynamics simulation. Results The peptide-BNNT (20,20) van der Waals (vdW) interaction energy decreased to -270 kcal·mol-1 at the end of the simulation (15 ns). However, during the period of 0.2-1.8 ns, when half of the peptide was inside the nanotube, the encapsulation was paused due to an energy barrier in the vicinity of BNNT and subsequently the external intervention, such that the self-adjustment of the peptide allowed full insertion. The free energy of the encapsulation process was -200.12 kcal·mol-1, suggesting that the insertion procedure occurred spontaneously. Discussion Once the BNNT (14,14) entered into the BNNT (20,20), the peptide was completely released after 83.8 ps. This revealed that the vdW interaction between the BNNT (14,14) and BNNT (20,20) was stronger than between BNNT (20,20) and the peptide; therefore, the BNNT (14,14) could act as a piston pushing the peptide outside the BNNT (20,20). Moreover, the sudden drop in the vdW energy between nanotubes to the value of the -1300 Kcal·mol-1 confirmed the self-insertion of the BNNT (14,14) into the BNNT (20,20) and correspondingly the release of the peptide.
12 citations
TL;DR: In this paper, the authors examined the effect of BNNT flattening on bandgap and showed that flattening causes the reduction of the H 2 bond activation zone in BNNTs.
8 citations
TL;DR: In this article, the elastic properties of concentric boron nitride and carbon multi-walled nanotubes were investigated using the finite element method, and the effect of number of walls on the elastic modulus of the concentric BN and carbon multilayer BN was found to be negligible.
Abstract: The finite element method is used here to study the elastic properties of concentric boron nitride and carbon multi-walled nanotubes. Beam and spring elements are, respectively, employed to model the covalent bonds between atoms and nonbonding van der Waals interactions between atoms located on different walls. The double-walled and triple-walled nanotubes with different arrangements of boron nitride and carbon nanotubes are considered. It is shown that the elastic modulus of the concentric multi-walled BN and C nanotubes increases by increasing the ratio of nanotube length to its diameter (aspect ratio). In addition, the effect of aspect ratio on the elastic modulus of the armchair nanotubes is larger than that on the elastic modulus of the armchair nanotubes. Comparing the elastic modulus of the double-walled and triple-walled nanotubes, it is observed that the effect of number of walls on the elastic modulus of the concentric boron nitride and carbon multi-walled nanotube is negligible.
7 citations
References
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TL;DR: The DREIDING force field as discussed by the authors uses general force constants and geometry parameters based on simple hybridization considerations rather than individual force constants or geometric parameters that depend on the particular combination of atoms involved in the bond, angle, or torsion terms.
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TL;DR: In this paper, the authors summarize the results of their studies on the interactions between boron nitride nanotubes and living cells and outline future and realistic applications for their use in the biomedical field.
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