Advances in delamination modeling of metal/polymer systems: Atomistic aspects

Adhesion and delamination have been pervasive problems hampering the performance and reliability of micro-and nano-electronic devices. In order to understand, predict, and ultimately prevent interface failure in electronic devices, development of accurate, robust, and efficient delamination testing and prediction methods is crucial. Adhesion...

Evaluation and selection of sensing materials for carbon dioxide (CO2) sensor by molecular modeling

We report a molecular modeling study to evaluate and select conducting polymers (CPs) as the sensing materials of carbon dioxide (CO2) sensor. The interaction between polymer and gas and the adsorption of the gas molecules in the polymer matrix are investigated. Polymers considered for this work include emeraldine base polyaniline (EB–PANI) and...

Forcefields based molecular modeling on the mechanical and physical properties of emeraldine base polyaniline

Molecular dynamics (MD) and molecular mechanical (MM) analysis are carried out to provide reliable and accurate model for emeraldine base polyaniline. This study validate the forcefields and model with the physical and mechanical properties of the polyaniline. The temperature effects on non-bond energy, potential energy and solubility parameter...

Molecular simulation strategy for mechanical modeling of amorphous/porous low-dielectric constant materials

We propose an amorphous/porous molecular connection network generation algorithm for simulating the material stiffness of a low-k material (SiOC:H). Based on a given concentration of the basic building blocks, this algorithm will generate an approximate and large amorphous network. The molecular topology is obtained by distributing these blocks...

Numerical simulation on the mechanical characteristics of double-stranded DNA under axial stretching and lateral unzipping

The mechanical characteristics of the long-chain double-stranded DNA (dsDNA) molecule under the axial stretching and lateral unzipping are studied by the clustered atomistic-continuum method (CACM). The CACM consisted of the clustered atom method (CAM) and the atomistic-continuum method (ACM). The CAM treats the specific atomic group as the...

Mechanical Characterization of III-V Nanowire Using Molecular Dynamics Simulation