In an earlier report we explored structural correlations at a liquidsolid interface with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium fcc crystalline positions while liquid atoms were free to move. A direct correlation between the amount of ordering in the liquid phase and th...

Organic electronics is a rapidly evolving field with vast number of applications having high potential for commercial success. Although a great progress has been made, many organic electronic applications: organic light-emitting diodes (OLEDs), organic field-effect transistors (OFETs), organic solar cells, etc; still require further optimization to fulfill the requirements for successful commer...

Brain-computer interfaces represent one of the most astonishing technologies in our era. However, the grand challenge of chronic instability and limited throughput of the electrode-tissue interface has significantly hindered the further development and ultimate deployment of such exciting technologies. A multidisciplinary research workforce has been called upon to respond to this engineering ne...

A crack of arbitrary size and orientation near bimaterial interfaces between dissimilar thermopiezoelectric materials is considered . A system of singular integral equations for the unknown thermal analog of dislocation density defined on the crack faces is derived by way of the Stroh's formulation and the thermoelectroelastic Green's fUflctions developed recently. The stress and electric displ...

It is shown that the antisymmetry of the sphalerite structure is isomorphous to the coloured diamond group Fd'3'm if sites associated with positive and negative charge are regarded as being equivalent except for colour. This methodology enables the multiplicity and polarity of external crystal surfaces to be deduced readily. In addition this analysis is shown to be very useful for the analysis ...

Grain boundaries (GBs) are often the preferred sites for void nucleation in ductile metals. However, it has been observed that all boundaries do not contribute equally to this process. We present a mechanistic rationale for the role of GBs in damage nucleation in copper, along with a quantitative map for predicting preferred void nucleation at GBs based on molecular dynamics simulations in copp...

Supercapacitors such as electric double-layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double-layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical m...