We present a novel approach to combine bond order potentials with long-range nonbond interactions. This extended bond order potential consistently takes into account bond terms and nonbond terms. It not only captures the advantages of the bond order potentials (i.e. simulating bond forming and breaking), but also systematically includes the nonbond contributions to energy and forces in studying...

Computational models are developed to predict the natural convection heat transfer and buoyancy for a Montgolfiere under conditions relevant to the Titan atmosphere. Idealized single and double-walled balloon geometries are simulated using algorithms suitable for both laminar and (averaged) turbulent convection. Steady-state performance results are compared to existing heat transfer coefficient...

In the present work, we explored the diameter selectivity of dynamic self-assembly for the single-strand DNA (ssDNA) encapsulation in double-walled nanotubes (DWNTs) via molecular dynamics simulation method. Moreover, the pulling out process was carried out by steered molecular dynamics simulations. Considering p–p stacking and solvent accessibility together, base–CNT binding should be stronges...

In this work, we have performed a systematic study of the electrical transport properties both the resistivity and the thermoelectric power on bundles of single-walled carbon nanotubes SWCNTs , double-walled carbon nanotubes DWCNTs , and peapods derived from the same batch of initial SWNTs during in situ doping with potassium donor . The charge transfer effects in K-doping are similar in SWNTs ...