molecular dynamics – Page 7 – TechConnect Briefs

Modeling of PDMS – Silica Nanocomposites

Smith G.D., Smith J.S., Smith G.D., Smith J.S., Borodin O., University of Utah, US

A hydrogen bonding pathway between polydimethylsiloxane (PDMS) and hydroxyl groups on a silica surface was studied using quantum chemistry calculations of disiloxane and hexamethyldisiloxane molecules with small silica clusters. A newly developed classical force field [...]

Modeling and Simulation of Tubular Nanowires

Buldum A., The University of Akron, US

Metallic nanowires have attracted great interest due to their interesting low-dimensional physics and due to possible future technological applications. Most of the previous investigations were related with quantum point contacts and atomic scale nanowires. Recently, [...]

A Carbon Nanotube-Based Sensor for Measuring Forces Developed by Cells

Roman C., Ciontu F., Courtois B., Tima Laboratory, FR

We propose and validate through atomistic modeling and simulation a novel carbon nanotube-based sensor for measuring forces in the pico-Newton range, distributed over lengths ranging from nano-meters up to micro-meters. The mechanical behavior is modeled [...]

Hybrid Atomistic-Continuum Fluid Mechanics

Werder T., Walther J.H., Kotsalis E., Gonnet P., Koumoutsakos P., ETH Zürich, CH

We outline a multiscale algorithm for the simulation of dense uids that couples molecular dynamics and continuum fluid dynamics. The coupling between the two models is realized by a common overlap domain and by the [...]

Dynamic, Transport, and Mechanical Properties of Polymer Nanocomposites and Nanocomposite Solid Polymer Electrolytes

Borodin O., Smith G.D., Bedrov D., Bardenhagen S.G., Nairn J., University of Utah, US

Molecular dynamics simulations have been performed on PEO-based polymer nanocomposites and nanocomposite polymer electrolytes. MD simulations revealed that the PEO density is significantly perturbed by TiO2 surfaces, PEO and ion dynamics in the vicinity of [...]

Wetting and Hydrophobicity of Nanoscale Systems with Impurities

Gonnet P., Zimmerli U., Walther J.H., Werder T., Koumoutsakos P., ETH Zürich, CH

Molecular dynamics simulations are performed to study the influence of surface and fluid impurities on water-carbon interfaces. In order to quantify these interactions we consider both the canonical problem of wetting of a doped flat [...]

Improved O(N) Neighbor List Method Using Domain Decomposition and Data Sorting

Yao Z-H, Wang J-S., Cheng M., National University of Singapore, SG

The conventional Verlet table neighbor list algorithm is improved to reduce the number of unnecessary interatomic distance calculation in molecular simulations involving many atoms. Both of the serial and parallelized performance of molecular dynamics simulation [...]

Keywords: molecular dynamics