National Institute for Nanotechnology

Microscopic Characterization of Nanocomposite based on the Mixture of Carbon Nanotube and Rosette Nanotube

Cho J.-Y., Yamazaki T., Duque J.G., Doorn S., Das S., Green M., Fenniri H., National Institute for Nanotechnology, CA

In this paper, it was demonstrated that the self-assembled organic rosette nanotube (RNT) can encapsulate single-walled carbon nanotubes (SWNTs) and form nanocomposites. Importantly, the RNTs were found to hold their supramolecular architectures. To understand how [...]

Comprehensive Microscopy Analysis of Au/Ag Nanoclusters on Silica Nanospheres

Qian H., Shen W., Cui K., Cho J., Fenniri H., National Institute for Nanotechnology, CA

we report a comprehensive structural and morphological analysis of gold (Au) / silver (Ag) nanocluster (shell) on silica (SiO2) nanosphere (core) with transmission electron microscopy (TEM) based techniques, including scanning transmission electron microscopy (STEM) tomography, [...]

3D Molecular Theory of Solvation Coupled with MD for Nanomedical Sciences

Kovalenko A., National Institute for Nanotechnology, CA

We have coupled the statistical-mechanical, molecular theory of solvation (a.k.a. 3D-RISM-KH) with molecular dynamics (MD) simulation in the Amber molecular dynamics package to contract solvent degrees of freedom. This included a number of accelerating schemes [...]

3D Molecular Theory of Solvation for Nanochemistry in Solution

Kovalenko A., National Institute for Nanotechnology, CA

Predictive molecular modeling of nanosystems in solution, important in many applications, requires long-time description of millions molecules, which is by far not feasible with ab initio methods, challenging for molecular simulations, and problematic for continuum [...]

Application of Computational Chemistry to Nanotechnological Problems

Gusarov S., Kovalenko A., National Institute for Nanotechnology, CA

Computer modeling and simulation are crucial in understanding and controlling structure-property relations by explaining experimental data and by revealing critical conceptual issues about the underlying mechanisms whose resolution requires excessive experimentation. There is a great [...]

Slip boundary conditions in nanofluidics from the molecular theory of solvation

Kobryn A.E., Kovalenko A., National Institute for Nanotechnology, CA

We propose the first-ever derivation and calculation of the hydrodynamic slip length from the first principles of statistical mechanics, based on a combination of linear response theory and equilibrium molecular theory of solvation. The slip [...]

Identification of Dynamic Structural Domains in Proteins, Analysis of Local Bond Flexibility,and Application for Interpretation of NMR Experiments

Stepanova M., National Institute for Nanotechnology, CA

A novel theoretical methodology is introduced to cidentify dynamic structural domains and analyze local flexibility in proteins. The methodology employs a multiscale approach combining identification of essential collective coordinates based on the covariance analysis of [...]