TAILIEUCHUNG - Surface Chemistry

Carbon-based nanoparticles and nanostructures, such as carbon nanotubes (CNTs), have drawn great attention in both academia and industry due to their wide potential applica‐ tions. Owing to their well-defined one-dimensional (1D) interior, CNTs serve as desirable materials for encapsulating molecules, such as water [1-4], ionic liquid [5], drug molecules [6], and biomolecules [7]. The nanoscale confinement of CNTs have considerable impact on the inner molecules, including changes in their structure, size distribution, surface area, and dynamics, thus leading to many interesting and striking properties that are quite different from those in bulk [1-5, 7-9]. For example, nanoscale confinement of CNTs can give rise to ordered structure and extra-fast. | Section 3 Surface Chemistry Chapter 8 Small Molecules and Peptides Inside Carbon Nanotubes Impact of Nanoscale Confinement Peng Xiu Zhen Xia and Ruhong Zhou Additional information is available at the end of the chapter http 51453 1. Introduction Carbon-based nanoparticles and nanostructures such as carbon nanotubes CNTs have drawn great attention in both academia and industry due to their wide potential applications. Owing to their well-defined one-dimensional 1D interior CNTs serve as desirable materials for encapsulating molecules such as water 1-4 ionic liquid 5 drug molecules 6 and biomolecules 7 . The nanoscale confinement of CNTs have considerable impact on the inner molecules including changes in their structure size distribution surface area and dynamics thus leading to many interesting and striking properties that are quite different from those in bulk 1-5 7-9 . For example nanoscale confinement of CNTs can give rise to ordered structure and extra-fast motion of water molecules 1-4 significantly enhanced activity of catalytic particles 8 phase transition of ionic liquids from liquid to high-melting-point crystal 5 and denatured structures of peptide helices 9 . In particular recent studies 10-13 have shown that these CNT-based nanomaterials can be used as a new paradigm of diagnostic and therapeutic tools which is beyond the traditional organic chemistry based therapeutics in the current pharmacology. Before their wide applications in the biomedical filed the effects of CNTs on biomolecules and drug molecules need to be understood thoroughly 14-20 . In this book chapter we review some of our recent works 21-24 with large scale molecular dynamics MD simulations using massively parallel supercomputers such as IBM Blue Gene on the nanoscale confinement of both small molecules and peptides inside the CNT which demonstrate wide implications in nanoscale signal processing single-file transportation drug delivery and even cytotoxicity. The .

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